Crystallography Open Database

Information card for entry 7220205

7220204 << 7220205 >> 7220206

Preview

Coordinates	7220205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H26 Cd Cl2 N6 O2
Calculated formula	C36 H26 Cd Cl2 N6 O2
SMILES	[C@@H]1(Nc2c(c3[n](c4ccccc4n13)[Cd]([n]1c3c4c(cccc4)N[C@@H](n3c3c1cccc3)c1occc1)(Cl)Cl)cccc2)c1occc1.[C@H]1(Nc2c(c3[n](c4ccccc4n13)[Cd]([n]1c3c4c(cccc4)N[C@H](n3c3c1cccc3)c1occc1)(Cl)Cl)cccc2)c1occc1
Title of publication	Binding sites-driving sensing properties of a quinazoline derivative with metal cations
Authors of publication	Liu, Yang; Wang, Dan; Zheng, Xiangjun; Jin, Lin-Pei
Journal of publication	RSC Adv.
Year of publication	2015
a	18.732 ± 0.007 Å
b	9.935 ± 0.004 Å
c	17.851 ± 0.007 Å
α	90°
β	103.003 ± 0.007°
γ	90°
Cell volume	3237 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0805
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.1399
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
212110 (current)	2018-11-22	cif/7 Fixing some Z values and formulae	7220205.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220205.cif
135762	2015-05-08	cif/ Adding structures of 7220204, 7220205 via cif-deposit CGI script.	7220205.cif