Information card for entry 7247233

Structure parameters

• Formula: C13 H9 Br Cl N O
• Calculated formula: C13 H9 Br Cl N O
• SMILES: Oc1cc(ccc1/C=N/c1ccc(cc1)Br)Cl
• 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: 55.8702 ± 0.001 Å
• b: 6.9161 ± 0.0002 Å
• c: 6.1083 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2360.27 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.1201
• Residual factor for significantly intense reflections: 0.1145
• Weighted residual factors for significantly intense reflections: 0.258
• Weighted residual factors for all reflections included in the refinement: 0.2599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No