Crystallography Open Database

Information card for entry 7710754

Preview

Coordinates	7710754.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N3 S3
Calculated formula	C16 H13 N3 S3
SMILES	S(C(Sc1ncccc1)Sc1ncccc1)c1ncccc1
Title of publication	Synthesis, Characterisation and Reactivity of Group 2 Complexes with a Thiopyridyl Scorpionate Ligand
Authors of publication	Stevens, Matthew Philip; Spray, Emily; Vitorica-Yrzebal, Inigo; Singh, Kuldip; Timmermann, Vanessa M.; Sotorrios, Lia; Macgregor, Stuart Alan; Ortu, Fabrizio
Journal of publication	Dalton Transactions
Year of publication	2022
a	10.2504 ± 0.0006 Å
b	9.4776 ± 0.0004 Å
c	17.566 ± 0.001 Å
α	90°
β	106.269 ± 0.006°
γ	90°
Cell volume	1638.19 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0501
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
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
276839 (current)	2022-07-23	cif/ Adding structures of 7710749, 7710750, 7710751, 7710752, 7710753, 7710754, 7710755, 7710756 via cif-deposit CGI script.	7710754.cif