Information card for entry 2215218

Structure parameters

• Chemical name: Nevirapininium picrate
• Formula: C21 H17 N7 O8
• Calculated formula: C21 H17 N7 O8
• SMILES: c1ccc2c(n1)n(c1c(c(cc[nH+]1)C)[nH]c2=O)C1CC1.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Nevirapininium picrate
• Authors of publication: Harrison, William T. A.; Sreevidya, T. V.; Narayana, B.; Sarojini, B. K.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3871 - o3871
• a: 9.9921 ± 0.0005 Å
• b: 10.2126 ± 0.0005 Å
• c: 11.5332 ± 0.0006 Å
• α: 70.716 ± 0.001°
• β: 77.98 ± 0.001°
• γ: 87.355 ± 0.001°
• Cell volume: 1086.19 ± 0.1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes