Crystallography Open Database

Information card for entry 7153776

Preview

Coordinates	7153776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H22 N6 S4
Calculated formula	C26 H22 N6 S4
SMILES	S1C(=C(SC1=C1SC(=C(S1)c1n(nnc1)Cc1ccccc1)c1n(nnc1)Cc1ccccc1)C)C
Title of publication	Tetrathiafulvalene mono- and bis-1,2,3-triazole precursors by click chemistry: structural diversity and reactivity.
Authors of publication	Biet, Thomas; Avarvari, Narcis
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	20
Pages of publication	3167 - 3174
a	6.7025 ± 0.0005 Å
b	19.621 ± 0.002 Å
c	20.267 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2665.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0876
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.125
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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