Information card for entry 4072292

Structure parameters

• Formula: C23 H35 B Mo N6 O3 Se
• Calculated formula: C23 H35 B Mo N6 O3 Se
• SMILES: [Mo]12([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(C)cc1C)c(cc3C)C)(C#[O])(C#[O])#C[Se]C.O(CC)CC
• Title of publication: Facile Generation of Lithiocarbyne Complexes: [M(CLi)(CO)2{HB(pzMe2)3}] (M = Mo, W; pz = Pyrazol-1-yl)
• Authors of publication: Cordiner, Richard L.; Hill, Anthony F.; Wagler, Jörg
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5177
• a: 8.0591 ± 0.0001 Å
• b: 18.4282 ± 0.0003 Å
• c: 18.6374 ± 0.0003 Å
• α: 90°
• β: 99.198 ± 0.001°
• γ: 90°
• Cell volume: 2732.34 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No