Crystallography Open Database

Information card for entry 7225540

Preview

Coordinates	7225540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H28 Cd2 N16 O18
Calculated formula	C32 H28 Cd2 N16 O18
Title of publication	Two mixed-ligand cadmium(ii) compounds bearing 5-nitrosopyrimidine and N-donor aromatic blocks: self-assembly generation, structural and topological features, DFT studies, and Hirshfeld surface analysis
Authors of publication	Banik, Rupak; Roy, Subhadip; Kirillov, Alexander M.; Bauza, Antonio; Frontera, Antonio; Rodríguez-Diéguez, Antonio; Salas, Juan M.; Maniukiewicz, Waldemar; Das, Saroj Kr.; Das, Subrata
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	30
Pages of publication	5647
a	8.7461 ± 0.0007 Å
b	10.5696 ± 0.0008 Å
c	11.8018 ± 0.0009 Å
α	95.426 ± 0.003°
β	105.576 ± 0.003°
γ	95.516 ± 0.003°
Cell volume	1037.78 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0285
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185177 (current)	2016-08-07	cif/ Updating files of 7225540, 7225541 Original log message: Adding full bibliography for 7225540--7225541.cif.	7225540.cif
183504	2016-06-16	cif/ Adding structures of 7225540, 7225541 via cif-deposit CGI script.	7225540.cif