Crystallography Open Database

Information card for entry 7043419

Preview

Coordinates	7043419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H56 N2 S2
Calculated formula	C70 H56 N2 S2
SMILES	C(=S)(c1n(cc[n+]1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)[S-]
Title of publication	Synthesis and complexation of superbulky imidazolium-2-dithiocarboxylate ligands
Authors of publication	Beltrán, Tomás F.; Zaragoza, Guillermo; Delaude, Lionel
Journal of publication	Dalton Trans.
Year of publication	2017
a	13.4144 ± 0.0015 Å
b	16.6967 ± 0.0016 Å
c	25.6311 ± 0.0023 Å
α	90°
β	104.491 ± 0.003°
γ	90°
Cell volume	5558.1 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0801
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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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