Information card for entry 7207275

Structure parameters

• Formula: C50 H66 Fe N4 O4
• Calculated formula: C50 H66 Fe N4 O4
• SMILES: C([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2(C(=[NH+]C3CCCCC3)NC3CCCCC3)[cH]1[cH]6[cH]7[cH]82)(=[NH+]C1CCCCC1)NC1CCCCC1.O=C([O-])c1ccccc1.[O-]C(=O)c1ccccc1
• Title of publication: Into the second dimension with ferrocene bis-amidinium salts
• Authors of publication: Stokes, Francesca A.; Coles, Martyn P.; Hitchcock, Peter B.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 771
• a: 11.5383 ± 0.0005 Å
• b: 11.7825 ± 0.0003 Å
• c: 16.8252 ± 0.0008 Å
• α: 90°
• β: 96.236 ± 0.002°
• γ: 90°
• Cell volume: 2273.85 ± 0.16 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: 0.0792
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No