Information card for entry 4070688

Structure parameters

• Formula: C35 H35 Mo2 Ni O3 P
• Calculated formula: C35 H35 Mo2 Ni O3 P
• SMILES: [Mo]12345678([Mo]9%10%11%12%13([Ni]%14%15%16%171(C3=O)([C]49=O)[c]1([c]%14([c]%15([c]%16([c]%171C)C)C)C)C)([P]2(c1ccccc1)c1ccccc1)(C#[O])[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Carbon−Phosphorus Bond Cleavage in Allyldiphenylphosphine by a Heterobimetallic NiMo Complex and Formation of an Electronically Unsaturated NiMo2μ-Diphenylphosphido Cluster
• Authors of publication: Clapham, Sarah; Braunstein, Pierre; Boag, Neil M.; Welter, Richard; Chetcuti, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 8
• Pages of publication: 1758
• a: 42.922 ± 0.005 Å
• b: 14.0273 ± 0.001 Å
• c: 10.2398 ± 0.001 Å
• α: 90°
• β: 92.03 ± 0.05°
• γ: 90°
• Cell volume: 6161.3 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No