Crystallography Open Database

Information card for entry 7717097

Preview

Coordinates	7717097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Cl F4 N2 O5 S2
Calculated formula	C13 H13 Cl F4 N2 O5 S2
SMILES	S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)(c1n(C)cc[n+]1C)Cc1c(Cl)cc(F)cc1
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	7.7355 ± 0.0004 Å
b	10.8997 ± 0.0005 Å
c	21.29 ± 0.001 Å
α	90°
β	92.262 ± 0.004°
γ	90°
Cell volume	1793.66 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1094
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7717097.cif
296505	2024-12-06	cif/ Updating files of 7717095, 7717096, 7717097 Original log message: Adding full bibliography for 7717095--7717097.cif.	7717097.cif
294908	2024-09-27	cif/ Adding structures of 7717095, 7717096, 7717097 via cif-deposit CGI script.	7717097.cif