Crystallography Open Database

Information card for entry 1563191

Preview

Coordinates	1563191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H32 Cd4 N8 O28
Calculated formula	C20 H32 Cd4 N8 O28
SMILES	C1(=O)C2=CC(=O)NC(=O)N2[Cd]2(O1)([OH2])([O]1[Cd]345([OH2])([OH2][Cd]6(N7C(=CC(=O)NC7=[O]4)C4=[O][Cd]7(N8C(C(=O)O7)=CC(=O)NC8=O)([O]64)([OH2])([OH2])[OH2])([O]=C4N3C(=CC(=O)N4)C1=[O]2)([OH2])([OH2]5)[OH2])[OH2])([OH2])[OH2]
Title of publication	Di-, tri-, tetranuclear clusters and polymeric cadmium compounds: Syntheses, structures and fluorescent properties with various linking fashions and high stability of orotates under the condition of strong bases
Authors of publication	Li, Xing; Bing, Yue; Zha, Mei-Qin; Wang, Dong-Jie; Han, Lei; Cao, Rong
Journal of publication	Journal of Solid State Chemistry
Year of publication	2011
Journal volume	184
Journal issue	8
Pages of publication	1963 - 1971
a	7.0318 ± 0.0002 Å
b	11.1243 ± 0.0002 Å
c	22.1885 ± 0.0006 Å
α	90°
β	94.215 ± 0.003°
γ	90°
Cell volume	1730.98 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0272
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
266219 (current)	2021-06-07	cif/ Adding structures of 1563189, 1563190, 1563191, 1563192 via cif-deposit CGI script.	1563191.cif