Information card for entry 4070687

Structure parameters

• Formula: C33 H35 Mo Ni O3 P
• Calculated formula: C33 H35 Mo Ni O3 P
• SMILES: [Mo]123456([Ni]789%10(C1=O)(C2=O)[c]1([c]7(C)[c]8(C)[c]9([c]%101C)C)C)([P](CC=C)(c1ccccc1)c1ccccc1)(C#[O])[cH]1[cH]6[cH]5[cH]4[cH]31
• 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: 9.2377 ± 0.0003 Å
• b: 31.9049 ± 0.0009 Å
• c: 9.9119 ± 0.0003 Å
• α: 90°
• β: 92.24 ± 0.02°
• γ: 90°
• Cell volume: 2919.08 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1734
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No