Information card for entry 4114774

Structure parameters

• Formula: C29 H36 O3
• Calculated formula: C29 H36 O3
• 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: 8.6518 ± 0.0006 Å
• b: 10.0312 ± 0.0008 Å
• c: 14.6724 ± 0.0009 Å
• α: 90°
• β: 97.809 ± 0.004°
• γ: 90°
• Cell volume: 1261.58 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No