Information card for entry 4076525

Structure parameters

• Formula: C31 H32 B Fe O2 P
• Calculated formula: C31 H32 B Fe O2 P
• SMILES: [Fe]1234(P(c5ccccc5)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: 10.2719 ± 0.0017 Å
• b: 18.659 ± 0.003 Å
• c: 14.278 ± 0.002 Å
• α: 90°
• β: 96.798 ± 0.002°
• γ: 90°
• Cell volume: 2717.3 ± 0.7 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No