Information card for entry 2300209

Structure parameters

• Formula: C46 H42 Fe O12
• Calculated formula: C46 H42 Fe O12
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)OCCCOc1ccc(cc1)C(=O)Oc1ccc(OC)cc1)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)OCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)OC
• Title of publication: Synthesis and physical properties of ferrocene derivatives. XXI. Crystal structure of a liquid crystalline ferrocene derivative, 1,1'-bis[3-[4-(4-methoxyphenoxycarbonyl)phenoxy]propyloxycarbonyl]ferrocene
• Authors of publication: Okabe, Takashi; Nakazaki, Keisuke; Igaue, Tsuyoshi; Nakamura, Naotake; Donnio, Bertrand; Guillon, Daniel; Gallani, Jean-Louis
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2009
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 63 - 68
• a: 5.857 ± 0.004 Å
• b: 24.105 ± 0.003 Å
• c: 14.069 ± 0.004 Å
• α: 90°
• β: 93.15 ± 0.04°
• γ: 90°
• Cell volume: 1983.3 ± 1.5 ų
• Cell temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No