Crystallography Open Database

Information card for entry 7036634

Preview

Coordinates	7036634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C5 H10 N4
Calculated formula	C5 H10 N4
SMILES	n1(nnnc1)C(C)(C)C
Title of publication	Copper(ii) tetrafluoroborate complexes with the N(3),N(4)-bridging coordination of 1-(tert-butyl)-1H-tetrazole: synthesis, crystal structure and magnetic properties.
Authors of publication	Degtyarik, Mikhail M.; Lyakhov, Alexander S.; Ivashkevich, Ludmila S.; Matulis, Vitaly E.; Matulis, Vadim E.; Gruschinski, Sina; Voitekhovich, Sergei V.; Kersting, Berthold; Ivashkevich, Oleg A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	42
Pages of publication	18518 - 18526
a	10.6779 ± 0.0001 Å
b	8.7893 ± 0.0001 Å
c	15.0409 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1411.61 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0329
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0867
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
171276 (current)	2015-12-09	cif/ Updating files of 7036634, 7036635, 7036636 Original log message: Adding full bibliography for 7036634--7036636.cif.	7036634.cif
158268	2015-09-24	cif/ Adding structures of 7036634, 7036635, 7036636 via cif-deposit CGI script.	7036634.cif