Information card for entry 4114772

Structure parameters

• Formula: C30 H32 Cl2 Cr O5
• Calculated formula: C30 H32 Cl2 Cr O5
• SMILES: [Cr]12345(C#[O])([c]6([cH]4[cH]3[c]5([c]2([cH]16)C(O)(c1ccccc1)c1ccccc1)C(OC)C)C(C)(C)C)(C#[O])C#[O].ClCCl
• Title of publication: Intermolecular Interactions in (Arene)chromium Carbonyl Compounds: Prediction of Chiral Crystal Packing from Racemate Structure
• Authors of publication: Susan E. Gibson; Hasim Ibrahim; Jonathan W. Steed
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 5109 - 5116
• a: 27.4425 ± 0.0006 Å
• b: 13.8076 ± 0.0002 Å
• c: 15.2781 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5789.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No