Crystallography Open Database

Information card for entry 4103110

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Coordinates	4103110.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	thiourea and 1-(2-pyridyl)-2-(3-pyridyl)ethylene (2:1 Co-crystal)
Formula	C14 H18 N6 S2
Calculated formula	C14 H18 N6 S2
Title of publication	Thiourea as a Template for Photodimerization of Azastilbenes
Authors of publication	Balakrishna R. Bhogala; Burjor Captain; Anand Parthasarathy; V. Ramamurthy
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	13434 - 13442
a	8.5533 ± 0.0006 Å
b	9.606 ± 0.0006 Å
c	11.5275 ± 0.0008 Å
α	68.215 ± 0.001°
β	75.05 ± 0.001°
γ	83.772 ± 0.001°
Cell volume	849.64 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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