Information card for entry 7238527

Structure parameters

• Common name: Cytosinium-3,5-dinitrobenzoate trihydrate
• Formula: C11 H15 N5 O10
• Calculated formula: C11 H15 N5 O10
• Title of publication: Competition between the two-point and three-point synthon in cytosine‒carboxylic acid complexes
• Authors of publication: Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Ravikumar, Krishnan
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 7065
• a: 5.0257 ± 0.0003 Å
• b: 24.5327 ± 0.0015 Å
• c: 13.1664 ± 0.0008 Å
• α: 90°
• β: 90.462 ± 0.001°
• γ: 90°
• Cell volume: 1623.29 ± 0.17 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No