Crystallography Open Database

Information card for entry 1563190

Preview

Coordinates	1563190.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H68 Cd3 N14 O21
Calculated formula	C70 H42 Cd3 N14 O21
SMILES	[Cd]123(OC(=O)C4=CC5=[O][Cd]67([O]=C8N7C(=O)C=C7C(=O)O[Cd]9%10(N87)([n]7cccc8c7c7c(cc8)ccc[n]97)[n]7cccc8c7c7c(cc8)ccc[n]%107)(N5C(=O)N34)[n]3cccc4c3c3c(cc4)ccc[n]63)([n]3cccc4c3c3c(cc4)ccc[n]13)[n]1cccc3c1c1c(cc3)ccc[n]21.O.O.O.O.O.O.O.O.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	15.448 ± 0.003 Å
b	15.639 ± 0.003 Å
c	16.641 ± 0.003 Å
α	64.025 ± 0.002°
β	85.352 ± 0.002°
γ	79.399 ± 0.002°
Cell volume	3552.5 ± 1.2 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	0.1236
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1399
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	0.952
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.	1563190.cif