Crystallography Open Database

Information card for entry 7714232

Preview

Coordinates	7714232.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H16 F6 N4 S
Calculated formula	C27 H16 F6 N4 S
Title of publication	Interplay between anti-anti and syn-anti conformation of thiourea modulating ON-OFF catalysis
Authors of publication	Benny, Renitta; De, Soumen
Journal of publication	Dalton Transactions
Year of publication	2023
a	9.1911 ± 0.0017 Å
b	9.8765 ± 0.0019 Å
c	13.755 ± 0.003 Å
α	81.801 ± 0.007°
β	74.954 ± 0.006°
γ	79.844 ± 0.006°
Cell volume	1180.7 ± 0.4 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1104
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7714232.html