Crystallography Open Database

Information card for entry 1548115

Preview

Coordinates	1548115.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]2c[nH]c(=O)cc2)(Br)([n]2c[nH]c(=O)cc2)[Br][Cd]([Br]1)([n]1c[nH]c(=O)cc1)[n]1c[nH]c(=O)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	3.884 ± 0.0003 Å
b	23.164 ± 0.002 Å
c	7.0359 ± 0.0008 Å
α	90°
β	93.712 ± 0.009°
γ	90°
Cell volume	631.68 ± 0.1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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.	1548115.cif