Crystallography Open Database

Information card for entry 4344083

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Structure parameters

Formula	C8 H8 O10 P2
Calculated formula	C8 H8 O10 P2
SMILES	c1(c(C(=O)O)cc(c(c1)C(=O)O)P(=O)(O)O)P(=O)(O)O
Title of publication	Uranyl Carboxyphosphonates Derived from Hydrothermal in Situ Ligand Reaction: Syntheses, Structures, and Computational Investigations.
Authors of publication	Wu, Dai; Bai, Xiaojing; Tian, Hong-Rui; Yang, Weiting; Li, Zewen; Huang, Qing; Du, Shiyu; Sun, Zhong-Ming
Journal of publication	Inorganic chemistry
Year of publication	2015
Journal volume	54
Journal issue	17
Pages of publication	8617 - 8624
a	20.743 ± 0.007 Å
b	7.692 ± 0.003 Å
c	16.96 ± 0.009 Å
α	90°
β	124.476 ± 0.005°
γ	90°
Cell volume	2230.8 ± 1.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	0.959
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4344083.cif
160509	2015-10-06	cif/ Updating files of 4344081, 4344082, 4344083 Original log message: Adding full bibliography for 4344081--4344083.cif.	4344083.cif
153577	2015-08-22	cif/ Adding structures of 4344081, 4344082, 4344083 via cif-deposit CGI script.	4344083.cif