Information card for entry 7111042

Structure parameters

• Chemical name: Pentacarbonyl-(1-triphenylphosphonio-benzo-[c]-phospholide)chromium(0)
• Formula: C31 H20 Cr O5 P2
• Calculated formula: C31 H20 Cr O5 P2
• SMILES: [Cr](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])[P]1=Cc2c(C1=P(c1ccccc1)(c1ccccc1)c1ccccc1)cccc2
• Title of publication: Ambident σ- and π-donor ability of a neutral 10π-aromatic phosphoniobenzophospholide
• Authors of publication: Gudat, Dietrich; Häp, Stefan; Szarvas, Laszlo; Nieger, Martin
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 1637
• a: 10.2695 ± 0.0004 Å
• b: 11.0128 ± 0.0004 Å
• c: 13.7391 ± 0.0004 Å
• α: 111.151 ± 0.002°
• β: 93.476 ± 0.002°
• γ: 110.126 ± 0.002°
• Cell volume: 1330.03 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No