Crystallography Open Database

Information card for entry 4336097

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Structure parameters

Formula	C17 H13 N3 O S2 Si
Calculated formula	C17 H13 N3 O S2 Si
SMILES	S1[Si]2(Sc3[n]2cccc3)([n]2c1cccc2)(N=C=O)c1ccccc1
Title of publication	Neutral Six-Coordinate and Cationic Five-Coordinate Silicon(IV) Complexes with Two Bidentate Monoanionic N,S-Pyridine-2-thiolato(-) Ligands
Authors of publication	Johannes A. Baus; Christian Burschka; Rüdiger Bertermann; Célia Fonseca Guerra; F. Matthias Bickelhaupt; Reinhold Tacke
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10664 - 10676
a	8.7177 ± 0.0017 Å
b	12.644 ± 0.003 Å
c	15.729 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1733.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0497
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336097.cif
179463	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 4/33/60.	4336097.cif
102067	2014-02-19	cif/ Adding structures of 4336097 via cif-deposit CGI script.	4336097.cif