Crystallography Open Database

Information card for entry 4103103

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Coordinates	4103103.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Thiourea - 1-(4-pyridyl)-2-(4-bromophenyl)ethylene (1:1 co-crystal)
Formula	C14 H14 Br N3 S
Calculated formula	C14 H14 Br N3 S
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	8.5033 ± 0.0004 Å
b	18.8687 ± 0.0008 Å
c	18.5703 ± 0.0008 Å
α	90°
β	97.819 ± 0.001°
γ	90°
Cell volume	2951.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0567
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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