Information card for entry 4082079

Structure parameters

• Chemical name: brad22
• Formula: C47 H52 Cl4 Fe O3 P Rh S
• Calculated formula: C47 H52 Cl4 Fe O3 P Rh S
• SMILES: [Rh]123([Fe]4567(C#[O])(C2=O)([cH]2[cH]6[cH]5[cH]7[cH]42)C3=O)[S]2c3c(cc(C(C)(C)C)cc3)C(C)(c3cc(C(C)(C)C)cc([P]1(c1ccccc1)c1ccccc1)c23)C.C(CCl)Cl.C(CCl)Cl
• 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: 14.548 ± 0.002 Å
• b: 14.94 ± 0.002 Å
• c: 15.159 ± 0.002 Å
• α: 112.777 ± 0.005°
• β: 103.455 ± 0.005°
• γ: 118.734 ± 0.004°
• Cell volume: 2278.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1295
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No