Information card for entry 4114776

Structure parameters

• Formula: C32 H30 Cr2 O8
• Calculated formula: C32 H30 Cr2 O8
• SMILES: c1cc(ccc1)[C@]([c]12[cH]3[c]4([cH]5[cH]6[c]1([C@H](C)OC)[Cr]23456(C#[O])(C#[O])C#[O])C(C)(C)C)([c]12[cH]3[cH]4[Cr]5623(C#[O])([cH]([cH]15)[cH]46)(C#[O])C#[O])O.c1cc(ccc1)[C@@]([c]12[cH]3[c]4([cH]5[cH]6[c]1([C@@H](C)OC)[Cr]23456(C#[O])(C#[O])C#[O])C(C)(C)C)([c]12[cH]3[cH]4[Cr]5623(C#[O])([cH]([cH]15)[cH]46)(C#[O])C#[O])O
• 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: 10.4305 ± 0.0004 Å
• b: 18.126 ± 0.0008 Å
• c: 30.9046 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5842.9 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No