Information card for entry 7111043

Structure parameters

• Chemical name: Tricarbonyl-(1-triphenylphosphonio-benzo-[c]-phospholide)chromium(0)
• Formula: C29 H20 Cr O3 P2
• Calculated formula: C29 H20 Cr O3 P2
• SMILES: [Cr]1234(C#[O])(C#[O])(C#[O])[P]5[C]1([C]12=[C]3(C=CC=C1)[CH]4=5)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 8.5429 ± 0.0004 Å
• b: 13.2026 ± 0.0009 Å
• c: 21.3056 ± 0.0014 Å
• α: 90°
• β: 97.658 ± 0.004°
• γ: 90°
• Cell volume: 2381.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0824
• 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