Crystallography Open Database

Information card for entry 4103100

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Coordinates	4103100.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Thiourea - 1-(4-pyridyl)-2-(phenyl)ethylene (4:4 co-crystal)
Formula	C56 H60 N12 S4
Calculated formula	C56 H60 N12 S4
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	8.4015 ± 0.0005 Å
b	17.9557 ± 0.001 Å
c	18.3422 ± 0.001 Å
α	90°
β	90.894 ± 0.001°
γ	90°
Cell volume	2766.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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