Information card for entry 2226498

Structure parameters

• Chemical name: 2,2,4-Trimethyl-7-nitro-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-5-ium perchlorate
• Formula: C12 H16 Cl N3 O6
• Calculated formula: C12 H16 Cl N3 O6
• SMILES: Cl(=O)(=O)(=O)[O-].O=N(=O)c1ccc2NC(CC(=[NH+]c2c1)C)(C)C
• Title of publication: 2,2,4-Trimethyl-7-nitro-2,3-dihydro-1<i>H</i>-1,5-benzodiazepin-5-ium perchlorate
• Authors of publication: Mehdi, Sayed Hasan; Sulaiman, Othman; Ghalib, Raza Murad; Yeap, Chin Sing; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1845
• a: 21.046 ± 0.007 Å
• b: 11.818 ± 0.003 Å
• c: 15.636 ± 0.006 Å
• α: 90°
• β: 132.176 ± 0.009°
• γ: 90°
• Cell volume: 2882.1 ± 1.7 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1273
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes