Crystallography Open Database

Information card for entry 1548117

Preview

Coordinates	1548117.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Br2 Cd N4 O2
Calculated formula	C16 H12 Br2 Cd N4 O2
SMILES	[Cd]1(Br)([n]2c[nH]c(=O)c3ccccc23)(Br)([n]2c[nH]c(=O)c3ccccc23)[Br][Cd]([Br]1)([n]1c[nH]c(=O)c2ccccc12)[n]1c[nH]c(=O)c2ccccc12
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	18.259 ± 0.0012 Å
b	3.867 ± 0.0002 Å
c	24.2737 ± 0.0018 Å
α	90°
β	95.491 ± 0.006°
γ	90°
Cell volume	1706.04 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.069
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1629
Weighted residual factors for all reflections included in the refinement	0.1769
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	1548117.cif