Information card for entry 8103358

Structure parameters

• Formula: C14 H19 Cl N4 O4
• Calculated formula: C14 H19 Cl N4 O4
• SMILES: [Cl-].O=N(=O)c1ccc2n(nc(c2c1)C(=O)O)CC[NH+](CC)CC
• Title of publication: Crystal structure of 1-(2-(diethylamino)ethyl)-5-nitro-1H-indazole-3-carboxylic acid hydrochloride, C14H18N4O4 · HCl
• Authors of publication: Xiao-Liang Zhou; Hao Wang; Yan Wang; Pei-Ji Shi
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2012
• Journal volume: 227
• Journal issue: 2
• Pages of publication: 173
• a: 17.218 ± 0.003 Å
• b: 8.3969 ± 0.0017 Å
• c: 21.955 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3174.2 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0406
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No