Information card for entry 7247232

Structure parameters

• Formula: C13 H9 Br2 N O
• Calculated formula: C13 H9 Br2 N O
• SMILES: Oc1cc(ccc1/C=N/c1ccc(cc1)Br)Br
• Title of publication: Active control of molecular stacking types in a congeneric library of dihalogenated salicylideneaniline crystals and their solid solutions
• Authors of publication: Yoshikawa, Isao; Zhang, Zaixiang; Suzuki, Masahiro; Ikedo, Hana; Yin, Qiuxiang; Houjou, Hirohiko
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 36
• Pages of publication: 5109 - 5117
• a: 56.5791 ± 0.001 Å
• b: 6.894 ± 0.0001 Å
• c: 6.1018 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2380.05 ± 0.07 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.375
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No