Crystallography Open Database

Information card for entry 7127361

Preview

Coordinates	7127361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H22 O4 S2
Calculated formula	C23 H22 O4 S2
SMILES	S(=O)(=O)(c1ccc(cc1)C)/C(=C/S(=O)(=O)c1ccc(cc1)C)c1ccc(cc1)C
Title of publication	Disulfonation of terminal alkynes for 1,2-bisulfonylethenes.
Authors of publication	Wang, Yu; Tang, Kongshuang; Liu, Zhaohong; Ning, Yongquan
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	86
Pages of publication	13141 - 13144
a	8.8162 ± 0.0005 Å
b	9.9355 ± 0.0005 Å
c	12.7903 ± 0.0007 Å
α	88.965 ± 0.004°
β	85.831 ± 0.004°
γ	70.437 ± 0.005°
Cell volume	1052.86 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0679
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
260603 (current)	2021-01-07	cif/ Updating files of 7127361 Original log message: Adding full bibliography for 7127361.cif.	7127361.cif
256977	2020-10-04	cif/ Adding structures of 7127361 via cif-deposit CGI script.	7127361.cif