Information card for entry 7214442

Structure parameters

• Chemical name: Morpholinium picrate hemihydrate
• Formula: C10 H13 N4 O8.5
• Calculated formula: C10 H13 N4 O8.5
• SMILES: [O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[NH2+]1CCOCC1.O
• Title of publication: Hirshfeld surface analysis of crystal packing in aza-aromatic picrate salts
• Authors of publication: Chan, Eric J.; Grabowsky, Simon; Harrowfield, Jack M.; Shi, Ming W.; Skelton, Brian W.; Sobolev, Alexandre N.; White, Allan H.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 4508
• a: 17.8023 ± 0.001 Å
• b: 15.2063 ± 0.0009 Å
• c: 20.3551 ± 0.0012 Å
• α: 90°
• β: 102.331 ± 0.001°
• γ: 90°
• Cell volume: 5383.1 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No