Information card for entry 8104815

Structure parameters

• Formula: C17 H16 Br2 N2 O2
• Calculated formula: C17 H16 Br2 N2 O2
• SMILES: Brc1ccc(c(O)c1)/C=N/CCC/N=C/c1c(O)cc(Br)cc1
• Title of publication: Crystal structure of 6,6'‐((1E,1'E)‐(propane‐1,3‐diylbis(azaneylylidene))bis(methaneylylidene))bis(3‐bromophenol), C34H32Br4N4O4
• Authors of publication: Jiao, Liang; Tian, Hui; Wang, Man; Li, Tianyu; Wu, Qiong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 2
• Pages of publication: 311 - 313
• a: 10.6239 ± 0.0007 Å
• b: 10.8034 ± 0.0009 Å
• c: 28.959 ± 0.003 Å
• α: 90°
• β: 99.611 ± 0.002°
• γ: 90°
• Cell volume: 3277.1 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No