Crystallography Open Database

Information card for entry 2311582

Preview

Coordinates	2311582.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetraaquatrinitratoneodymium(III)‒3-amino-1,2,4-triazine (1:3)
Formula	C9 H20 N15 Nd O13
Calculated formula	C9 H20 N15 Nd O13
SMILES	[Nd]123([O]=N(=O)O1)([OH2])([OH2])([OH2])([O]=N(=O)O2)([OH2])ON(=[O]3)=O.n1nc(N)ncc1.n1nc(N)ncc1.n1nc(N)ncc1
Title of publication	Crystal structure and Hirshfeld surface analysis of the 1:3 adduct of tetra-aqua-trinitrato-neodymium(III) with 3-amino-1,2,4-triazine.
Authors of publication	Sangeetha, Ramalingam; Balasubramani, Kasthuri; Jose Kavitha, Savaridasson; Hemamalini, Madhukumar
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2018
Journal volume	74
Journal issue	Pt 9
Pages of publication	1309 - 1313
a	8.0279 ± 0.0005 Å
b	10.8496 ± 0.0005 Å
c	15.1239 ± 0.0008 Å
α	102.228 ± 0.002°
β	96.148 ± 0.002°
γ	102.764 ± 0.002°
Cell volume	1239.11 ± 0.12 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0213
Residual factor for significantly intense reflections	0.019
Weighted residual factors for significantly intense reflections	0.0461
Weighted residual factors for all reflections included in the refinement	0.047
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
246001 (current)	2019-12-25	cif/ Adding structures of 2311582 via cif-deposit CGI script.	2311582.cif