Information card for entry 4070626

Structure parameters

• Formula: C20 H30 Fe
• Calculated formula: C20 H30 Fe
• SMILES: [Fe]12345678([C]9(=[CH]1C2([CH]3=[C]4(C9C)C)C)C)[C]1(=[CH]5C6([CH]7=[C]8(C1C)C)C)C
• Title of publication: Synthetic, Structural, and Electrochemical Studies of Edge-Bridged Open Ferrocenes
• Authors of publication: Chong, Daesung; Geiger, William E.; Davis, Nathan A.; Weisbrich, Anke; Shi, Yifan; Arif, Atta M.; Ernst, Richard D.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 3
• Pages of publication: 430
• a: 7.7101 ± 0.0002 Å
• b: 59.1719 ± 0.0019 Å
• c: 15.7478 ± 0.0005 Å
• α: 90°
• β: 102.131 ± 0.001°
• γ: 90°
• Cell volume: 7024.1 ± 0.4 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1442
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No