Crystallography Open Database

Information card for entry 8105305

Preview

Coordinates	8105305.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	rac-<i>trans</i>-<i>N</i>,<i>N</i>'-bis(3,5-bromosalicylidene)-1,2-\ cyclohexanediamine, C~20~H~18~Br~4~N~2~O~2~
Formula	C20 H18 Br4 N2 O2
Calculated formula	C20 H18 Br4 N2 O2
SMILES	Brc1c(c(cc(Br)c1)/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(Br)cc(Br)c1O)O.Brc1c(c(cc(Br)c1)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cc(Br)cc(Br)c1O)O
Title of publication	Crystal structure of rac-trans-N,N′-bis(3,5-dibromosalicylidene)-1,2-cyclohexanediamine, C20H18Br4N2O2
Authors of publication	Jiao, Liang; Tan, Hui; Sun, Jinrong; Zhang, Longduo; Wu, Qiong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	4
Pages of publication	847 - 848
a	9.1119 ± 0.0006 Å
b	17.8211 ± 0.0012 Å
c	13.5228 ± 0.0008 Å
α	90°
β	90.809 ± 0.002°
γ	90°
Cell volume	2195.7 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.0963
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
275546 (current)	2022-05-19	cif/ Adding structures of 8105305 via cif-deposit CGI script.	8105305.cif