Crystallography Open Database

Information card for entry 1548112

Preview

Coordinates	1548112.cif
Original IUCr paper	HTML

Structure parameters

Formula	C8 H8 Cd Cl2 N4 O2
Calculated formula	C8 H8 Cd Cl2 N4 O2
SMILES	[Cd]1(Cl)([n]2cc(=O)[nH]cc2)(Cl)([n]2cc(=O)[nH]cc2)[Cl][Cd]([Cl]1)([n]1cc(=O)[nH]cc1)[n]1cc(=O)[nH]cc1
Title of publication	Building inorganic supramolecular architectures using principles adopted from the organic solid state
Authors of publication	Daković, Marijana; Soldin, Željka; Kukovec, Boris-Marko; Kodrin, Ivan; Aakeröy, Christer B.; Baus, Nea; Rinkovec, Tamara
Journal of publication	IUCrJ
Year of publication	2018
Journal volume	5
Journal issue	1
a	3.7833 ± 0.0003 Å
b	7.6139 ± 0.0007 Å
c	20.1473 ± 0.0018 Å
α	90°
β	92.131 ± 0.007°
γ	90°
Cell volume	579.96 ± 0.09 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0492
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.532
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
203329 (current)	2017-11-18	cif/ Adding structures of 1548112, 1548113, 1548114, 1548115, 1548116, 1548117, 1548118 via cif-deposit CGI script.	1548112.cif