Information card for entry 4336271

Structure parameters

• Formula: C47 H44 B Cr O6 P3
• Calculated formula: C47 H44 B Cr O6 P3
• SMILES: [Cr]([P]1=P(C[B](C[P+]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O].CCOCC
• Title of publication: Synthesis of Zwitterionic Triphosphenium Transition Metal Complexes: A Boron Atom Makes The Difference
• Authors of publication: Jonathan W. Dube; Charles L. B. Macdonald; Bobby D. Ellis; Paul J. Ragogna
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 11438 - 11449
• a: 10.024 ± 0.003 Å
• b: 10.454 ± 0.004 Å
• c: 21.7 ± 0.006 Å
• α: 87.834 ± 0.005°
• β: 83.023 ± 0.005°
• γ: 76.236 ± 0.006°
• Cell volume: 2192.2 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No