Crystallography Open Database

Information card for entry 8106380

Preview

Coordinates	8106380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 La N8 O12
Calculated formula	C12 H15 La N8 O12
SMILES	[La]12345([n]6ccncc6C(C)=[N]1N=C(c1cc[nH+]cc1)O2)(ON(=[O]3)=O)([O]=N(=O)O4)(ON(=[O]5)=O)([OH2])[OH2]
Title of publication	Crystal structure of diaqua-(N-(1-(pyrazin-2-yl)ethylidene)pyridin-1-ium-4-carbohydrazonate-κ3 N,N′,O)-tris[nitrato-κ2 O,O′)lanthanum(III), C12H15N8O12La
Authors of publication	Jinli, Liu; Peiling, Zhang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	6
Pages of publication	1011 - 1012
a	8.3267 ± 0.0007 Å
b	28.348 ± 0.002 Å
c	9.1097 ± 0.0008 Å
α	90°
β	107.541 ± 0.001°
γ	90°
Cell volume	2050.3 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0536
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
279855 (current)	2022-12-13	cif/ Adding structures of 8106380 via cif-deposit CGI script.	8106380.cif