Information card for entry 7216032

Structure parameters

• Formula: C15 H16 N2 O3
• Calculated formula: C15 H16 N2 O3
• SMILES: N1(c2c(C=Cc3c1cccc3)cccc2)C(=O)N.O.O
• Title of publication: Systematic investigation of the relationships between 25 crystal structures containing the carbamazepine molecule or a close analogue: a case study of the XPac method
• Authors of publication: Gelbrich, Thomas; Hursthouse, Michael B.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 448
• a: 10.1051 ± 0.0006 Å
• b: 28.8085 ± 0.0018 Å
• c: 4.838 ± 0.0002 Å
• α: 90°
• β: 103.868 ± 0.01°
• γ: 90°
• Cell volume: 1367.35 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1038
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7203285
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No