Crystallography Open Database

Information card for entry 4034166

Preview

Coordinates	4034166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H24 F3 N O3 S
Calculated formula	C13 H24 F3 N O3 S
SMILES	S(=O)(=O)([O-])C(F)(F)F.[N+]1(C(C)(C)CC(C)(C)C=1)C(C)(C)C
Title of publication	Influence of <i>N</i>-Substitution on the Formation and Oxidation of NHC-CAAC-Derived Triazaalkenes.
Authors of publication	Mandal, Debdeep; Dolai, Ramapada; Kumar, Ravi; Suhr, Simon; Chrysochos, Nicolas; Kalita, Pankaj; Narayanan, Ramakirushnan Suriya; Rajaraman, Gopalan; Schulzke, Carola; Sarkar, Biprajit; Chandrasekhar, Vadapalli; Jana, Anukul
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	14
Pages of publication	8899 - 8909
a	10.4602 ± 0.0015 Å
b	8.879 ± 0.0013 Å
c	18.151 ± 0.003 Å
α	90°
β	106.568 ± 0.004°
γ	90°
Cell volume	1615.8 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0713
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
222716 (current)	2019-11-04	cif/ Adding structures of 4034166, 4034167, 4034168, 4034169, 4034170, 4034171, 4034172, 4034173, 4034174 via cif-deposit CGI script.	4034166.cif