Crystallography Open Database

Information card for entry 4514501

Preview

Coordinates	4514501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 Cd2 N8 O16
Calculated formula	C46 H40 Cd2 N8 O16
SMILES	c1c2c3ccn4Cc5ccc(cc5)C5=[O][Cd]6([n]7ccncc7c7ccn(Cc8ccc(cc8)C8=[O][Cd]([n]2ccn1)([n]34)(O8)(OC(=O)c1ccc(cc1)C(=O)O)[OH2])[n]67)(O5)(OC(=O)c1ccc(cc1)C(=O)O)[OH2].O.O
Title of publication	Europium-Functionalized Flexible Luminescent Zeolite-like Supramolecular Assembly for Ratiometric Anthrax Biomarker Determination.
Authors of publication	Xing, Kai; Fan, Ruiqing; Gai, Shuang; Zheng, Xubin; Wang, Ping; Yang, Yulin
Journal of publication	ACS applied materials & interfaces
Year of publication	2019
Journal volume	11
Journal issue	39
Pages of publication	36081 - 36089
a	9.178 ± 0.003 Å
b	19.687 ± 0.007 Å
c	12.828 ± 0.005 Å
α	90°
β	100.207 ± 0.004°
γ	90°
Cell volume	2281.2 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0396
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
219687 (current)	2019-10-28	cif/ Adding structures of 4514500, 4514501, 4514502 via cif-deposit CGI script.	4514501.cif