Information card for entry 2012387

Structure parameters

• Formula: C11 H13 Cl N2 O5
• Calculated formula: C11 H13 Cl N2 O5
• SMILES: Clc1c(ccc(N(=O)=O)c1)C(=O)[O-].O1CC[NH2+]CC1
• Title of publication: Morpholinium 2-chloro-4-nitrobenzoate, 2-chloro-5-nitrobenzoate and 4-chloro-3-nitrobenzoate
• Authors of publication: Ishida, Hiroyuki; Rahman, Bilkish; Kashino,Setsuo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1450 - 1453
• a: 10.304 ± 0.002 Å
• b: 19.557 ± 0.006 Å
• c: 6.4387 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1297.5 ± 0.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.14
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes