Information card for entry 7108490

Structure parameters

• Formula: C15 H14 Br N3 O2
• Calculated formula: C15 H14 Br N3 O2
• SMILES: Brc1ccc(N/N=C(C(=O)OCC)\c2ncccc2)cc1
• Title of publication: Unusual para-substituent effects on the intramolecular hydrogen-bond in hydrazone-based switches
• Authors of publication: Xin Su; Mart Lokov; Agnes Kutt; Ivo Leito; Ivan Aprahamian
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10490
• a: 7.2194 ± 0.0002 Å
• b: 10.0881 ± 0.0003 Å
• c: 20.1172 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1465.14 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No