246176-06-7

Basic information

• Product Name: (1,3,5-tribenzyl-1,3,5-triazacyclohexane)Cr(CO)3
• CAS NO: 246176-06-7
• Molecular Weight: 493.526
• Mol File: 246176-06-7.mol
• Article Data: 1

Chemical Properties

• CAS DataBase Reference: (1,3,5-tribenzyl-1,3,5-triazacyclohexane)Cr(CO)3(CAS DataBase Reference)
• NIST Chemistry Reference: (1,3,5-tribenzyl-1,3,5-triazacyclohexane)Cr(CO)3(246176-06-7)
• EPA Substance Registry System: (1,3,5-tribenzyl-1,3,5-triazacyclohexane)Cr(CO)3(246176-06-7)

Safety Data

• Hazardous Substances Data: 246176-06-7(Hazardous Substances Data)

Upstream product

• 2547-66-2 1,3,5-Tribenzyl-1,3,5-triazacyclohexane 
• 199620-14-9 chromium⁽⁰⁾ hexacarbonyl 

Downstream Products

• 172166-82-4 (1,3,5-tribenzyl-1,3,5-triazacyclohexane)Cr(III)Cl₃ 
• 246176-12-5 (1,3,5-tribenzyl-1,3,5-triazacyclohexane)Cr(III)Br₃ 

Relevant articles and documents

Oxidations of (R3tach)M(CO)3 complexes [M = Cr, Mo, W; R3tach = 1,3,5-trialkyl-1,3,5-triazacyclohexane (R = t-Bu, Bn)]. Crystal structures of (t-Bu3tach)MO3·15H2O (M = Mo, W)

Stable Cr, Mo, and W complexes having a metal in oxidation state II, III, or VI, and possessing a facially coordinated 1,3,5-trialkyl-1,3,5-triazacyclohexane (R3tach) ligand, can be prepared by oxidation of (R3tach)M(CO)3 with a variety of oxidizing agents. The reaction of the chromium or molybdenum complexes (R3tach)M(CO)3 (M = Cr, R = Bn (benzyl), t-Bu and M = Mo, R = t-Bu) with bromine or thionyl chloride at reflux affords a series of monomeric M(III) trihalide complexes. More controlled oxidation of (t-Bu3tach)M(CO)3 (M = Mo, W) with either bromine or iodine yields the 7-coordinate M(II) cations [(t-Bu3tach)M(CO)3X]+ (X = Br, I); protonation with trifluoromethanesulfonic acid affords the isolable [(t-Bu3tach)M(CO)3H]+ cations as their trifluoromethane-sulfonate salts. Exhaustive oxidation of (t-Bu3tach)M(CO)3 (M = Mo, W) with hydrogen peroxide affords the monomeric M(VI) trioxo complexes (t-Bu3tach)MO3. The facial complexes (t-Bu3tach)MO3 (M = Mo, W) have been characterized by room-temperature single-crystal X-ray diffraction studies. The complexes both crystallize with 15 waters of hydration and lie on the 3-axes of rhombohedral R3c cells of dimensions a = 21.026(3) A and c = 13.418(2) A for M = Mo and a = 21.011(3) A and c = 13.390(3) A for M = W. The array is a superlattice on a quasi-R3m structure (c halved) with successive molecules along c slightly staggered and with a small perturbation on the molecular symmetry, degrading it from 3m to 3. The Mo=O (W=O) bond distances are 1.724(3) A (1.745(4) A), and the Mo-N (W-N) bond distances are 2.374(3) A (2.355(6) A). The O-Mo-O (O-W-O) angles are 107.1(2)° (106.4(3)°), and the N-Mo-N (N-W-N) angles are 58.8(1)° (59.0(3)°). The high solvent component is associated with a hydrogen-bonded array, with the substrate molecules lying in axial tunnels in an ice-like structure.