Information card for entry 4078024

Structure parameters

• Formula: C55 H44 B Cl2 P3
• Calculated formula: C55 H44 B Cl2 P3
• SMILES: B(c1ccccc1P(c1ccccc1)c1ccccc1)(c1ccccc1P(c1ccccc1)c1ccccc1)c1ccccc1P(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Synthesis of Rhodaboratranes Bearing Phosphine-Tethered Boranes: Evaluation of the Metal‒Boron Interaction
• Authors of publication: Kameo, Hajime; Hashimoto, Yasuhiro; Nakazawa, Hiroshi
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3155
• a: 23.395 ± 0.007 Å
• b: 9.136 ± 0.002 Å
• c: 21.741 ± 0.006 Å
• α: 90°
• β: 103.653 ± 0.003°
• γ: 90°
• Cell volume: 4516 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No