Information card for entry 2225907

Structure parameters

• Chemical name: 5,7-Dimethyl-2,3-dihydro-1<i>H</i>-1,4-diazepin-4-ium picrate
• Formula: C13 H15 N5 O7
• Calculated formula: C13 H15 N5 O7
• SMILES: [O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.CC1=CC(=[NH+]CCN1)C
• Title of publication: 5,7-Dimethyl-2,3-dihydro-1<i>H</i>-1,4-diazepin-4-ium picrate
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, H. S.; Narayana, B.; Prakash Kamath, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1187 - o1188
• a: 7.2341 ± 0.0003 Å
• b: 27.6458 ± 0.0006 Å
• c: 8.2831 ± 0.0003 Å
• α: 90°
• β: 110.611 ± 0.004°
• γ: 90°
• Cell volume: 1550.52 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0827
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes