Information card for entry 2202126

Structure parameters

• Chemical name: 3-(Anthracen-9-ylmethylene)-2,4-dimethyl-3H-benzo[1,5]diazepine
• Formula: C26 H20 N2
• Calculated formula: C26 H20 N2
• SMILES: C1(=Nc2ccccc2N=C(C)C1=Cc1c2ccccc2cc2ccccc12)C
• Title of publication: 3-(Anthracen-9-ylmethylene)-2,4-dimethyl-3<i>H</i>-benzo[1,5]diazepine
• Authors of publication: Megzari, Ahmed; El Bali, Brahim; Janati, Tajdine; Kerbal, Abdelali; Benlarbi, Najib; Benhadda, Taibi; Mimouni, Mustapha; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o606 - o607
• a: 12.8014 ± 0.0009 Å
• b: 10.4027 ± 0.0008 Å
• c: 28.503 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3795.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes