Crystallography Open Database

Information card for entry 4331635

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Coordinates	4331635.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(3,5-di-tert-butylpyrazolato)(18-crown-6)sodium
Formula	C23 H43 N2 Na O6
Calculated formula	C23 H43 N2 Na O6
SMILES	c1(cc(C(C)(C)C)n(n1)[Na]12345[O]6CC[O]2CC[O]3CC[O]1CC[O]4CC[O]5CC6)C(C)(C)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	9.903 ± 0.002 Å
b	19.174 ± 0.004 Å
c	14.314 ± 0.003 Å
α	90°
β	108.414 ± 0.004°
γ	90°
Cell volume	2578.8 ± 0.9 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4331635.cif
97763	2014-01-29	cif/ Adding structures of 4331635 via cif-deposit CGI script.	4331635.cif