Information card for entry 2218835

Structure parameters

• Common name: Cytenamide–1,4-dioxane (2/1)
• Chemical name: 5<i>H</i>-dibenzo[a,d]cycloheptatriene-5-carboxamide 1,4-dioxane hemisolvate
• Formula: C36 H34 N2 O4
• Calculated formula: C36 H34 N2 O4
• SMILES: C(=O)(C1c2ccccc2C=Cc2ccccc12)N.C(=O)(C1c2ccccc2C=Cc2ccccc12)N.C1COCCO1
• Title of publication: Cytenamide–1,4-dioxane (2/1)
• Authors of publication: Johnston, Andrea; Florence, Alastair J.; Fabbiani, Francesca J. A.; Shankland, Kenneth; Bedford, Colin T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1345 - o1346
• a: 24.0888 ± 0.0007 Å
• b: 5.6066 ± 0.0002 Å
• c: 21.105 ± 0.0006 Å
• α: 90°
• β: 90.313 ± 0.003°
• γ: 90°
• Cell volume: 2850.32 ± 0.15 ų
• Cell temperature: 160 K
• Ambient diffraction temperature: 160 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: 0.101
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections: 0.121
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes