Crystallography Open Database

Information card for entry 1548113

Preview

Coordinates	1548113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 Br2 Cd N4 O2
Calculated formula	C8 H8 Br2 Cd N4 O2
SMILES	[Cd]1(Br)([n]2cc(=O)[nH]cc2)(Br)([n]2cc(=O)[nH]cc2)[Br][Cd]([Br]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	3.9043 ± 0.0002 Å
b	7.718 ± 0.0005 Å
c	20.6142 ± 0.0014 Å
α	90°
β	92.442 ± 0.005°
γ	90°
Cell volume	620.61 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0397
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.377
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.	1548113.cif