Information card for entry 2205134

Structure parameters

• Chemical name: 4,4'-(2-Methyl-1H-imidazole-4,5-diyl)bis[2(S)-methyl-3-azoniabutanoate] acetic acid monohydrate
• Formula: C14 H26 N4 O7
• Calculated formula: C14 H26 N4 O7
• SMILES: [nH]1c(nc(c1C[NH2+][C@H](C(=O)[O-])C)C[NH2+][C@H](C(=O)[O-])C)C.CC(=O)O.O
• Title of publication: 4,4'-(2-Methyl-1<i>H</i>-imidazole-4,5-diyl)bis[2(<i>S</i>)-methyl-3-azoniabutanoate] acetic acid monohydrate
• Authors of publication: Gasque, Laura; Mijangos, Edgar; Bernès, Sylvain
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o284 - o286
• a: 13.337 ± 0.003 Å
• b: 5.3977 ± 0.0014 Å
• c: 14.312 ± 0.004 Å
• α: 90°
• β: 109.898 ± 0.019°
• γ: 90°
• Cell volume: 968.8 ± 0.4 ų
• Cell temperature: 298 ± 1 K
• Ambient diffraction temperature: 298 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes