Crystallography Open Database

Information card for entry 2311475

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Structure parameters

Chemical name	Diaqua(1<i>H</i>-imidazole-κ<i>N</i>^3^)(nitrato-κ^2^<i>O</i>,<i>O</i>')bis(4-oxopent-2-en-2-olato-κ^2^<i>O</i>,<i>O</i>')lanthanum(III)
Formula	C13 H22 La N3 O9
Calculated formula	C13 H22 La N3 O9
SMILES	[La]123([O]=C(C)C=C(O1)C)(OC(=CC(=[O]2)C)C)([n]1cc[nH]c1)(ON(=[O]3)=O)([OH2])[OH2]
Title of publication	A new lanthanum(III) complex containing acetyl-acetone and 1<i>H</i>-imidazole.
Authors of publication	Koizumi, Atsuya; Hasegawa, Takuya; Itadani, Atsushi; Toda, Kenji; Zhu, Taoyun; Sato, Mineo
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 11
Pages of publication	1739 - 1742
a	9.8233 ± 0.0009 Å
b	12.4719 ± 0.0012 Å
c	16.4432 ± 0.0016 Å
α	90°
β	100.184 ± 0.007°
γ	90°
Cell volume	1982.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0173
Residual factor for significantly intense reflections	0.016
Weighted residual factors for significantly intense reflections	0.0396
Weighted residual factors for all reflections included in the refinement	0.0402
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311475.cif
245912	2019-12-25	cif/ Adding structures of 2311475 via cif-deposit CGI script.	2311475.cif