Crystallography Open Database

Information card for entry 4331631

Preview

Coordinates	4331631.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetrahydrofuran-(3,5-dimethylpyrazolato)sodium
Formula	C36 H60 N8 Na4 O4
Calculated formula	C36 H60 N8 Na4 O4
SMILES	[Na]123([O]4CCCC4)[n]4([Na]5([O]6CCCC6)([n]62[n]5c(cc6C)C)[n]25c(cc([n]65[Na]5([O]7CCCC7)[n]7([Na]26[O]2CCCC2)[n]35c(cc7C)C)C)C)[n]1c(cc4C)C
Title of publication	3,5-Dimethyl and 3,5-Di-tert-butylpyrazolato Complexes with Alkali Metals: Monomeric, Dimeric, Cluster, and 1D Chain Structures
Authors of publication	Cortés-Llamas, Sara-Ángelica; Hernández-Lamoneda, Ramón; Velázquez-Carmona, Miguel-Ángel; Muñoz-Hernández, Miguel-Angel; Toscano, Rubén A.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	1
Pages of publication	286 - 294
a	23.161 ± 0.003 Å
b	11.611 ± 0.002 Å
c	17.233 ± 0.003 Å
α	90°
β	116.48 ± 0.02°
γ	90°
Cell volume	4148.2 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1057
Weighted residual factors for all reflections included in the refinement	0.1155
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179419 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/16.	4331631.cif
97759	2014-01-29	cif/ Adding structures of 4331631 via cif-deposit CGI script.	4331631.cif