Information card for entry 4082081

Structure parameters

• Formula: C71 H90 B Fe N O2 P Rh S
• Calculated formula: C59 H62 B Fe N O2 P Rh S
• SMILES: [Rh]123456[Fe]789%10(C3=O)([cH]3[cH]9[cH]%10[cH]8[cH]73)(C4=[N]([B]([c]35cccc[cH]63)(c3cc(C(C)(C)C)cc4C(c5cc(C(C)(C)C)cc([P]1(c1ccccc1)c1ccccc1)c5[S]2c34)(C)C)c1ccccc1)CCCC)C#[O]
• Title of publication: Bridging Rhodium‒Iron Borataaminocarbyne Complexes Formed by Intramolecular Isonitrile‒Borane Coordination
• Authors of publication: Cowie, Bradley E.; Emslie, David J. H.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 24
• Pages of publication: 7297
• a: 27.207 ± 0.007 Å
• b: 22.061 ± 0.005 Å
• c: 20.075 ± 0.005 Å
• α: 90°
• β: 98.15 ± 0.005°
• γ: 90°
• Cell volume: 11928 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0983
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No