Information card for entry 4315443

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: Experimental Charge Density Analysis of Symmetrically Substituted Ferrocene Derivatives
• Authors of publication: Anna M. Makal; Damian Plażuk; Janusz Zakrzewski; Bogusław Misterkiewicz; Krzysztof Woźniak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 4046 - 4059
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No