Information card for entry 4076528

Structure parameters

• Formula: C43 H56 B Fe O2 P
• Calculated formula: C43 H56 B Fe O2 P
• SMILES: [Fe]1234(P(c5c(cc(cc5C(C)(C)C)C(C)(C)C)C(C)(C)C)B(c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O]
• Title of publication: Synthesis and Crystal Structures ofP-Iron-Substituted Phosphinoborane Monomers
• Authors of publication: Kubo, Kazuyuki; Kawanaka, Tomohiro; Tomioka, Masao; Mizuta, Tsutomu
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 2026
• a: 11.464 ± 0.0002 Å
• b: 18.921 ± 0.0003 Å
• c: 17.694 ± 0.0004 Å
• α: 90°
• β: 90.648 ± 0.001°
• γ: 90°
• Cell volume: 3837.77 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0558
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No