Information card for entry 7241178

Structure parameters

• Formula: C22 H20 N4 O3
• Calculated formula: C22 H20 N4 O3
• Title of publication: Invitation to Submit: The Cambridge Structural Database - A wealth of knowledge gained from a million structures Optimization and comparison of statistical tools for the prediction of multicomponent forms of a molecule: the antiretroviral Nevirapine as a case study
• Authors of publication: Nunes Costa, Rogeria; Choquesillo-Lazarte, Duane; Cuffini, Silvia Lucia; Pidcock, Elna; Infantes, Lourdes
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 9.934 ± 0.002 Å
• b: 8.36 ± 0.002 Å
• c: 23.571 ± 0.006 Å
• α: 90°
• β: 92.977 ± 0.008°
• γ: 90°
• Cell volume: 1954.9 ± 0.8 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 299.8 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1339
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No