Information card for entry 7010119

Structure parameters

• Chemical name: [Mo{(i-Pr)2[9]aneN3}{2,6-C6H3(i-Pr)2}2Cl]
• Formula: C36 H60 Cl Mo N5
• Calculated formula: C36 H60 Cl Mo N5
• SMILES: [Mo]12(Cl)(N3CC[N]1(CC[N]2(CC3)C(C)C)C(C)C)(=Nc1c(C(C)C)cccc1C(C)C)=Nc1c(C(C)C)cccc1C(C)C
• Title of publication: New Group 5 and 6 transition metal imido complexes with monodeprotonated triazacyclononane ligands
• Authors of publication: Fletcher, John S.; Male, Nigel A. H.; Wilson, Paul J.; Rees, Leigh H.; Mountford, Philip; Schröder, Martin
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 22
• Pages of publication: 4130
• a: 13.658 ± 0.004 Å
• b: 15.846 ± 0.006 Å
• c: 19.138 ± 0.007 Å
• α: 111.07 ± 0.02°
• β: 105.09 ± 0.02°
• γ: 96.08 ± 0.02°
• Cell volume: 3639 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8528
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No