Crystallography Open Database

Information card for entry 4031134

Preview

Coordinates	4031134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H23 F O3 S Si
Calculated formula	C22 H23 F O3 S Si
SMILES	S(=O)(=O)(F)Oc1c([Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cccc1
Title of publication	Development and Application of O-(Trimethylsilyl)aryl Fluorosulfates for the Synthesis of Arynes.
Authors of publication	Chen, Qiao; Yu, Hongmei; Xu, Zhaoqing; Lin, Li; Jiang, Xianxing; Wang, Rui
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	13
Pages of publication	6890 - 6896
a	9.5146 ± 0.0005 Å
b	10.4175 ± 0.0008 Å
c	22.0011 ± 0.0016 Å
α	91.882 ± 0.006°
β	95.119 ± 0.005°
γ	93.892 ± 0.005°
Cell volume	2165.3 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.1422
Residual factor for significantly intense reflections	0.0732
Weighted residual factors for significantly intense reflections	0.1572
Weighted residual factors for all reflections included in the refinement	0.2154
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
140140 (current)	2015-07-05	cif/ Updating files of 4031134 Original log message: Adding full bibliography for 4031134.cif.	4031134.cif
139361	2015-06-19	cif/ Adding structures of 4031134 via cif-deposit CGI script.	4031134.cif