Information card for entry 4077929

Structure parameters

• Formula: C30 H52 B Cl N6 Ni O2 P2 W
• Calculated formula: C30 H52 B Cl N6 Ni O2 P2 W
• SMILES: [W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(cc3C)C)n1[n]2c(cc1C)C)(=C=[Ni](Cl)([P](CC)(CC)CC)[P](CC)(CC)CC)(C#[O])C#[O]
• Title of publication: Heterodinuclear Bridging Carbido and Phosphoniocarbyne Complexes
• Authors of publication: Hill, Anthony F.; Sharma, Manab; Willis, Anthony C.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 7
• Pages of publication: 2538
• a: 10.6496 ± 0.0001 Å
• b: 17.6512 ± 0.0002 Å
• c: 20.4901 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3851.69 ± 0.07 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 9
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for all reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No