Information card for entry 2015618

Structure parameters

• Chemical name: bis[(ferrocenylmethyl)dimethylammonium] sulfate pentahydrate
• Formula: C26 H46 Fe2 N2 O9 S
• Calculated formula: C26 H46 Fe2 N2 O9 S
• SMILES: [Fe]12345678([c]9(C[NH+](C)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.[Fe]12345678([c]9(C[NH+](C)C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.S(=O)(=O)([O-])[O-].O.O.O.O.O
• Title of publication: Two-dimensional hydrogen-bond network in bis[(ferrocenylmethyl)dimethylammonium] sulfate pentahydrate
• Authors of publication: Guo, Hong-Xu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m504 - m506
• a: 20.2187 ± 0.0014 Å
• b: 11.5943 ± 0.0006 Å
• c: 13.5435 ± 0.0009 Å
• α: 90°
• β: 93.106 ± 0.003°
• γ: 90°
• Cell volume: 3170.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0636
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes