Information card for entry 2243594

Structure parameters

• Common name: Clozapinium hydrogen bis(3,5-dinitrobenzoate)
• Chemical name: 4-[6-Chloro-2,9-diazatricyclo[9.4.0.0^3,8^]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-10-yl]-1-methylpiperazin-1-ium 3,5-dinitrobenzoate‒3,5-dinitrobenzic acid (1/1)
• Formula: C32 H27 Cl N8 O12
• Calculated formula: C32 H27 Cl N8 O12
• Title of publication: A very short O—H···O hydrogen bond in the structure of clozapinium hydrogen bis(3,5-dinitrobenzoate)
• Authors of publication: Shaibah, Mohammed A. E.; Kavitha, Channappa N.; Yathirajan, Hemmige S.; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 10
• Pages of publication: 1629 - 1633
• a: 7.4102 ± 0.0006 Å
• b: 24.629 ± 0.002 Å
• c: 18.446 ± 0.001 Å
• α: 90°
• β: 98.478 ± 0.006°
• γ: 90°
• Cell volume: 3329.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1266
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes