Crystallography Open Database

Information card for entry 4327845

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Structure parameters

Formula	C4 H14 N3 O15 Pr
Calculated formula	C4 H14 N3 O15 Pr
SMILES	C([C@@H]1[OH][Pr]2345([OH2])(ON(=[O]4)=O)([O]=N(=O)O2)([OH][C@@H]1C[OH]3)(ON(=[O]5)=O)[OH2])O
Title of publication	Interactions between Metal Ions and Carbohydrates. Spectroscopic Characterization and the Topology Coordination Behavior of Erythritol with Trivalent Lanthanide Ions
Authors of publication	Limin Yang; Xiaohui Hua; Junhui Xue; Qinghua Pan; Lei Yu; Weihong Li; Yizhuang Xu; Guozhong Zhao; Liming Liu; Kexin Liu; Jia'er Chen; Jinguang Wu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	499 - 510
a	7.8595 ± 0.0016 Å
b	13.291 ± 0.003 Å
c	13.327 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1392.1 ± 0.5 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0332
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4327845.cif
179381	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/78.	4327845.cif
76767	2013-03-21	cif/ Adding structures of 4327845 via cif-deposit CGI script.	4327845.cif