Crystallography Open Database

Information card for entry 7247233

Preview

Coordinates	7247233.cif
Original paper (by DOI)	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
286735 (current)	2023-10-06	cif/ Updating files of 7247230, 7247231, 7247232, 7247233, 7247234, 7247235 Original log message: Adding full bibliography for 7247230--7247235.cif.	7247233.cif
285836	2023-08-23	cif/ Adding structures of 7247230, 7247231, 7247232, 7247233, 7247234, 7247235 via cif-deposit CGI script.	7247233.cif