Information card for entry 2226043

Structure parameters

• Chemical name: (Ferrocenylmethyl)dimethylammonium bromide
• Formula: C13 H18 Br Fe N
• Calculated formula: C13 H18 Br Fe N
• SMILES: [Br-].[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[NH+](C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: (Ferrocenylmethyl)dimethylammonium bromide
• Authors of publication: Wang, Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m686
• a: 21.393 ± 0.004 Å
• b: 5.9296 ± 0.0012 Å
• c: 10.798 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1369.7 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes