Crystallography Open Database

Information card for entry 8105544

Preview

Coordinates	8105544.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 I4 N2 O2
Calculated formula	C20 H18 I4 N2 O2
SMILES	Ic1cc(I)cc(c1O)/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(I)cc(I)c1O.Ic1cc(I)cc(c1O)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cc(I)cc(I)c1O
Title of publication	Crystal structure of rac-trans-N,N′-bis(3,5-diiodosalicylidene)-1,2-cyclohexanediamine, C20H18I4N2O2
Authors of publication	Wu, Qiong; Tang, Yafang; Li, Jun; Li, Yajuan; Fang, Yunshan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	69 - 70
a	15.8722 ± 0.0009 Å
b	9.599 ± 0.0005 Å
c	16.8433 ± 0.0008 Å
α	90°
β	109.352 ± 0.006°
γ	90°
Cell volume	2421.2 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0616
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
276312 (current)	2022-06-28	cif/ Adding structures of 8105544 via cif-deposit CGI script.	8105544.cif