Crystallography Open Database

Information card for entry 4307860

Preview

Coordinates	4307860.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	yttrium(tris(3,5-dimethylpyrazolyl)methane trichloride
Formula	C20 H28 Cl3 N8 Y
Calculated formula	C20 H28 Cl3 N8 Y
SMILES	[Y]12(Cl)(Cl)(Cl)[n]3n(C(n4[n]1c(cc4C)C)n1c(cc(C)[n]21)C)c(cc3C)C.C(#N)C.N#CC
Title of publication	Synthesis and Solid-State Structures of Pyrazolylmethane Complexes of the Rare Earths
Authors of publication	Andrea Sella; Sarah E. Brown; Jonathan W. Steed; Derek A. Tocher
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1856 - 1864
a	9.504 ± 0.0006 Å
b	16.3094 ± 0.001 Å
c	17.1537 ± 0.0006 Å
α	90°
β	94.378 ± 0.003°
γ	90°
Cell volume	2651.1 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1572
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
179116 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/78.	4307860.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307860.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307860.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307860.cif