Crystallography Open Database

Information card for entry 4340162

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Structure parameters

Formula	C18 H43 N3 O4 Se
Calculated formula	C18 H43 N3 O4 Se
SMILES	[Se](=O)(=O)([O-])[O-].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.N#CC
Title of publication	Analogue reaction systems of selenate reductase.
Authors of publication	Wang, Jun-Jieh; Tessier, Christian; Holm, R. H.
Journal of publication	Inorganic chemistry
Year of publication	2006
Journal volume	45
Journal issue	7
Pages of publication	2979 - 2988
a	13.182 ± 0.007 Å
b	14.176 ± 0.007 Å
c	13.37 ± 0.007 Å
α	90°
β	114.35 ± 0.02°
γ	90°
Cell volume	2276 ± 2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0488
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4340162.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4340162.cif
118654	2014-06-30	cif/ Adding structures of 4340156, 4340157, 4340158, 4340159, 4340160, 4340161, 4340162, 4340163 via cif-deposit CGI script.	4340162.cif