Crystallography Open Database

Information card for entry 7054426

Preview

Coordinates	7054426.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 N3 S4
Calculated formula	C17 H17 N3 S4
SMILES	S=C1SC(SCCC#N)=C(SCCC#N)N1[C@@H](C)c1ccccc1
Title of publication	The near infra red (NIR) chiroptical properties of nickel dithiolene complexes
Authors of publication	Le Gal, Yann; Vacher, Antoine; Dorcet, Vincent; Fourmigué, Marc; Crassous, Jeanne; Lorcy, Dominique
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	1
Pages of publication	122
a	8.5565 ± 0.0003 Å
b	11.6085 ± 0.0003 Å
c	37.5518 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3729.95 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.042
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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

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