Information card for entry 1556822

Structure parameters

• Formula: C20 H30 Fe
• Calculated formula: C20 H30 Fe
• SMILES: [Fe]12345678([c]9([c]7([c]8([c]4([c]19C)C)C)C)C)[c]1([c]2([c]5([c]6([c]31C)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: 15.0905 ± 0.001 Å
• b: 11.4741 ± 0.0008 Å
• c: 9.9484 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1722.6 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0253
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0657
• Goodness-of-fit parameter for all reflections: 2.62
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No