Information card for entry 4070494

Structure parameters

• Formula: C30 H32 B Mo N6 O2 P
• Calculated formula: C30 H32 B Mo N6 O2 P
• SMILES: [Mo]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(C#[O])(C#[O])#CP(c1ccccc1)c1ccccc1
• Title of publication: Phosphino and Phosphonito Carbyne Complexes: [Mo(\τb CX)(CO)2{HB(pzMe2)3}] (X = PPh2, P(═O)(OEt)2; pz = Pyrazol-1-yl)
• Authors of publication: Cordiner, Richard L.; Gugger, Paul A.; Hill, Anthony F.; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 23
• Pages of publication: 6632
• a: 8.1834 ± 0.0001 Å
• b: 10.1992 ± 0.0002 Å
• c: 18.8867 ± 0.0004 Å
• α: 76.1021 ± 0.0008°
• β: 87.037 ± 0.0012°
• γ: 81.267 ± 0.0011°
• Cell volume: 1512.28 ± 0.05 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for all reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9754
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No