Information card for entry 1556823

Structure parameters

• Formula: C20 H30 Fe
• Calculated formula: C20 H30 Fe
• SMILES: C[c]12[c]3([Fe]4567891([c]([c]24C)(C)[c]39C)[c]1([c]5([c]7([c]8([c]61C)C)C)C)C)C
• Title of publication: Yes, one can obtain better quality structures from routine X-ray data collection.
• Authors of publication: Sanjuan-Szklarz, W Fabiola; Hoser, Anna A.; Gutmann, Matthias; Madsen, Anders Østergaard; Woźniak, Krzysztof
• Journal of publication: IUCrJ
• Year of publication: 2016
• Journal volume: 3
• Journal issue: Pt 1
• Pages of publication: 61 - 70
• a: 15.119 ± 0.004 Å
• b: 11.492 ± 0.003 Å
• c: 9.967 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1731.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2442
• Weighted residual factors for all reflections included in the refinement: 0.2442
• Goodness-of-fit parameter for all reflections: 2.62
• Goodness-of-fit parameter for all reflections included in the refinement: 1.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No