Information card for entry 4082078

Structure parameters

• Chemical name: brad19
• Formula: C98 H102 B Fe N O2 P Rh S
• Calculated formula: C91 H94 B Fe N O2 P Rh S
• SMILES: [Rh]12345[Fe]6789(C#[O])([cH]%10[cH]6[cH]9[cH]7[cH]8%10)(C3=O)C5=[N](c3c(cccc3C)C)[B](c3cc(cc5C(c6cc(C(C)(C)C)cc([P]2(c2ccccc2)c2ccccc2)c6[S]1c35)(C)C)C(C)(C)C)(c1ccccc1)c1[cH]4cccc1.c1c(cccc1)C.c1ccccc1C.c1ccccc1C.Cc1ccccc1
• 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: 11.5439 ± 0.0013 Å
• b: 14.7174 ± 0.0016 Å
• c: 23.728 ± 0.003 Å
• α: 92.065 ± 0.002°
• β: 98.126 ± 0.002°
• γ: 104.399 ± 0.002°
• Cell volume: 3854.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No