Crystallography Open Database

Information card for entry 1563189

Preview

Coordinates	1563189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H52 Cd2 N12 O28
Calculated formula	C44 H36 Cd2 N12 O28
SMILES	[n]12cccc3ccc4ccc[n]([Cd]561(OC(=[O]5)C1=CC(=O)NC(N1)=[O][Cd]15([n]7cccc8ccc9ccc[n]1c9c78)(OC(=[O]5)C1=CC(=O)NC(N1)=[O]6)([OH2])[OH2])([OH2])[OH2])c4c23.O.O.O.O.O=C1C=C(C(=O)[O-])NC(=O)N1.C(=O)(C1=CC(=O)NC(=O)N1)[O-].O.O.O.O
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	9.522 ± 0.0003 Å
b	11.879 ± 0.0003 Å
c	12.6141 ± 0.0003 Å
α	73.082 ± 0.002°
β	81.1 ± 0.002°
γ	78.073 ± 0.002°
Cell volume	1328.75 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0373
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.158
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.	1563189.cif