Crystallography Open Database

Information card for entry 4029953

Preview

Coordinates	4029953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 N2 S2
Calculated formula	C24 H26 N2 S2
SMILES	S1/C(=C2/Sc3c(C2=NC(C)(C)C)cccc3)C(=NC(C)(C)C)c2c1cccc2
Title of publication	Synthesis and photophysics of thioindigo diimines and related compounds.
Authors of publication	Boice, Geneviève; Patrick, Brian O.; McDonald, Robert; Bohne, Cornelia; Hicks, Robin
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	19
Pages of publication	9196 - 9205
a	6.5738 ± 0.0006 Å
b	8.9116 ± 0.0008 Å
c	17.237 ± 0.0015 Å
α	90°
β	97.4332 ± 0.0013°
γ	90°
Cell volume	1001.31 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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