Information card for entry 4500888

Structure parameters

• Formula: C30 H38 Fe N2 O2
• Calculated formula: C30 H38 Fe N2 O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=[NH+]C1CCCCC1)NC1CCCCC1)[cH]1[cH]5[cH]6[cH]7[cH]81.O=C([O-])c1ccccc1
• Title of publication: Planar Chirality and Helical Polymers: Ferrocenyl-Substituted Amidinium‒Carboxylate Salts
• Authors of publication: Coles, Martyn P.; Stokes, Francesca A.; Kingsbury, Benjamin F. K.; Day, Benjamin M.; Hitchcock, Peter B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 7
• Pages of publication: 3206
• a: 12.1788 ± 0.0004 Å
• b: 10.3248 ± 0.0003 Å
• c: 21.0704 ± 0.0007 Å
• α: 90°
• β: 90.713 ± 0.002°
• γ: 90°
• Cell volume: 2649.26 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No