Information card for entry 2238721

Structure parameters

• Chemical name: Dimethyl 4,4'-(diazenediyl)dibenzoate
• Formula: C16 H14 N2 O4
• Calculated formula: C16 H14 N2 O4
• SMILES: COC(=O)c1ccc(cc1)/N=N/c1ccc(cc1)C(=O)OC
• Title of publication: Dimethyl 4,4'-(diazenediyl)dibenzoate at 100K
• Authors of publication: Gajda, Katarzyna; Zarychta, Bartosz; Domański, Andrzej A.; Ejsmont, Krzysztof
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1607
• a: 3.8146 ± 0.0008 Å
• b: 11.2571 ± 0.0018 Å
• c: 16.904 ± 0.003 Å
• α: 72.456 ± 0.016°
• β: 85.03 ± 0.018°
• γ: 84.468 ± 0.016°
• Cell volume: 687.6 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No