Information card for entry 7201713

Structure parameters

• Common name: (5H-dibenz(b,f)azepine-5-carboxamide)nitromethane solvate
• Chemical name: [5H-dibenz(b,f)azepine-5-carboxamide]nitromethane solvate
• Formula: C16 H15 N3 O3
• Calculated formula: C16 H15 N3 O3
• Title of publication: Targeted crystallisation of novel carbamazepine solvates based on a retrospective Random Forest classification
• Authors of publication: Johnston, Andrea; Johnston, Blair F.; Kennedy, Alan R.; Florence, Alastair J.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 23
• a: 10.9242 ± 0.0011 Å
• b: 5.1617 ± 0.0005 Å
• c: 26.309 ± 0.003 Å
• α: 90°
• β: 100.104 ± 0.002°
• γ: 90°
• Cell volume: 1460.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1119
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No