Crystallography Open Database

Information card for entry 2022288

2022287 << 2022288 >> 2022289

Preview

Structure parameters

Common name	1-Benzoyl-3-<i>p</i>-iodophenylthiourea
Chemical name	1-Benzoyl-3-(4-iodophenyl)thiourea
Formula	C14 H11 I N2 O S
Calculated formula	C14 H11 I N2 O S
SMILES	Ic1ccc(NC(=S)NC(=O)c2ccccc2)cc1
Title of publication	The influence of the type of halogen substituent and its position on the molecular conformation, intermolecular interactions and crystal packing for a series of 1-benzoyl-3-(halogenophenyl)thioureas
Authors of publication	Rosiak, Damian; Okuniewski, Andrzej; Chojnacki, Jarosław
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	1
Pages of publication	11 - 19
a	4.4279 ± 0.0005 Å
b	13.0767 ± 0.0014 Å
c	13.441 ± 0.0014 Å
α	61.622 ± 0.007°
β	86.203 ± 0.009°
γ	85.241 ± 0.009°
Cell volume	682.06 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0234
Residual factor for significantly intense reflections	0.0209
Weighted residual factors for significantly intense reflections	0.0532
Weighted residual factors for all reflections included in the refinement	0.0542
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	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2022288.html