Information card for entry 4072210

Structure parameters

• Formula: C59 H76 B Ni P S
• Calculated formula: C47 H48 B Ni P S
• SMILES: [Ni]1234[S]5c6c([P]1(c1ccccc1)c1ccccc1)cc(cc6C(c1cc(cc([B]2([C]23=[CH]4C=CC=C2)c2ccccc2)c51)C(C)(C)C)(C)C)C(C)(C)C
• Title of publication: Group 10 Transition-Metal Complexes of an Ambiphilic PSB-Ligand: Investigations into η3(BCC)-Triarylborane Coordination
• Authors of publication: Emslie, David J. H.; Harrington, Laura E.; Jenkins, Hilary A.; Robertson, Craig M.; Britten, James F.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 20
• Pages of publication: 5317
• a: 11.3711 ± 0.0018 Å
• b: 13.09 ± 0.002 Å
• c: 16.842 ± 0.004 Å
• α: 106.206 ± 0.005°
• β: 97.013 ± 0.005°
• γ: 106.216 ± 0.004°
• Cell volume: 2256.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1264
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No