Crystallography Open Database

Information card for entry 4519182

4519181 << 4519182 >> 4519183

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Coordinates	4519182.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 2-(3-benzoylthioureido)benzoate
Formula	C16 H14 N2 O3 S
Calculated formula	C16 H14 N2 O3 S
Title of publication	Single-Crystal Investigation, Hirshfeld Surface Analysis, and DFT Study of Third-Order NLO Properties of Unsymmetrical Acyl Thiourea Derivatives.
Authors of publication	Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Muhammad, Shabbir; Munawar, Khurram Shahzad; Ali, Akbar; Bogdanov, Georgii; Alarfaji, Saleh S.
Journal of publication	ACS omega
Year of publication	2021
Journal volume	6
Journal issue	46
Pages of publication	31211 - 31225
a	8.219 ± 0.0011 Å
b	10.4446 ± 0.0011 Å
c	35.069 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3010.5 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1138
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	0.991
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
271048 (current)	2021-12-03	cif/ Adding structures of 4519182 via cif-deposit CGI script.	4519182.cif