Information card for entry 2240934

Structure parameters

• Chemical name: (Ferrocenylmethyl)dimethylammonium hydrogen oxalate
• Formula: C15 H19 Fe N O4
• Calculated formula: C15 H19 Fe N O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[NH+](C)C)[cH]1[cH]8[cH]7[cH]6[cH]51.[O-]C(=O)C(=O)O
• Title of publication: Crystal structure of (ferrocenylmethyl)dimethylammonium hydrogen oxalate
• Authors of publication: Ndiaye, Mamadou; Samb, Abdoulaye; Diop, Libasse; Maris, Thierry
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: 947 - 949
• a: 11.2225 ± 0.0003 Å
• b: 14.8991 ± 0.0004 Å
• c: 17.2727 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2888.08 ± 0.14 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes