Crystallography Open Database

Information card for entry 7717096

Preview

Coordinates	7717096.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Cl F4 N2 O3 S2
Calculated formula	C13 H13 Cl F4 N2 O3 S2
Title of publication	(Imidazol-2-ylidene) → S coordination interactions and its modulation upon <i>S</i>-oxidation.
Authors of publication	Mukhopadhyay, Joy; Sahoo, Subash C.; Bharatam, Prasad V.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2024
Journal volume	53
Journal issue	41
Pages of publication	17050 - 17058
a	7.7328 ± 0.0007 Å
b	7.9098 ± 0.0007 Å
c	15.8738 ± 0.0009 Å
α	82.544 ± 0.006°
β	81.102 ± 0.006°
γ	67.567 ± 0.009°
Cell volume	883.98 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.078
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296505 (current)	2024-12-06	cif/ Updating files of 7717095, 7717096, 7717097 Original log message: Adding full bibliography for 7717095--7717097.cif.	7717096.cif
294908	2024-09-27	cif/ Adding structures of 7717095, 7717096, 7717097 via cif-deposit CGI script.	7717096.cif