Crystallography Open Database

Information card for entry 8105304

Preview

Coordinates	8105304.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	rac-<i>trans</i>-<i>N</i>,<i>N</i>'-bis(3-bromo-5-chlorosalicylidene)-1,2-\ cyclohexanediamine
Formula	C20 H18 Br2 Cl2 N2 O2
Calculated formula	C20 H18 Br2 Cl2 N2 O2
SMILES	Brc1c(O)c(cc(Cl)c1)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cc(Cl)cc(Br)c1O.Brc1c(O)c(cc(Cl)c1)/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(Cl)cc(Br)c1O
Title of publication	Crystal structure of rac-trans-N,N′-bis(3-bromo-5-chlorosalicylidene)-1,2-cyclohexanediamine, C20H18Br2Cl2N2O2
Authors of publication	Jiang, Fang; Xu, Yan; Ma, Xun; Li, Jiayi; Wu, Qiong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	4
Pages of publication	845 - 846
a	10.6105 ± 0.0008 Å
b	17.1664 ± 0.0009 Å
c	11.9848 ± 0.0009 Å
α	90°
β	97.682 ± 0.003°
γ	90°
Cell volume	2163.4 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275545 (current)	2022-05-19	cif/ Adding structures of 8105304 via cif-deposit CGI script.	8105304.cif