Information card for entry 2004793

Structure parameters

• Common name: Bis(trietanolamine)Ca(II) 3,5-dinitribenzoate
• Chemical name: Bis(trietanolamine)Ca(II) 3,5-dinitribenzoate
• Formula: C26 H36 Ca N6 O18
• Calculated formula: C26 H36 Ca N6 O18
• Title of publication: Bis(triethanolamine)calcium 3,5-Dinitrobenzoate
• Journal of publication: Acta Crystallographica C
• Year of publication: 1996
• Journal volume: 52
• Pages of publication: 789 - 792
• a: 7.2894 ± 0.0009 Å
• b: 14.221 ± 0.004 Å
• c: 17.324 ± 0.005 Å
• α: 106.49 ± 0.03°
• β: 99.47 ± 0.02°
• γ: 93.37 ± 0.01°
• Cell volume: 1687.9 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.123
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.08
• Goodness-of-fit parameter for all reflections: 1.057
• Goodness-of-fit parameter for significantly intense reflections: 1.115
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No