Crystallography Open Database

Information card for entry 7125669

Preview

Coordinates	7125669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H42 Na4 O22 S8
Calculated formula	C18 H42 Na4 O22 S8
SMILES	C(CCSc1c(c(O)c(SCCCS(=O)(=O)[O-])c(SCCCS(=O)(=O)[O-])c1O)SCCCS(=O)(=O)[O-])S(=[O])(=O)[O-].[Na+].O.[Na+].O.O.O.[Na+].O.O.[Na+].O.O
Title of publication	Efficient electrochemical synthesis of robust, densely functionalized water soluble quinones.
Authors of publication	Gerken, James B.; Stamoulis, Alexios; Suh, Sung-Eun; Fischer, Nicholas D.; Kim, Yeon Jung; Guzei, Ilia A.; Stahl, Shannon S.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	8
Pages of publication	1199 - 1202
a	35.431 ± 0.011 Å
b	5.4941 ± 0.0016 Å
c	20.15 ± 0.008 Å
α	90°
β	108.517 ± 0.008°
γ	90°
Cell volume	3719 ± 2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.0237
Weighted residual factors for significantly intense reflections	0.0599
Weighted residual factors for all reflections included in the refinement	0.0619
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
247580 (current)	2020-02-04	cif/ Updating files of 7125669, 7125670 Original log message: Adding full bibliography for 7125669--7125670.cif.	7125669.cif
245361	2019-12-19	cif/ Adding structures of 7125669, 7125670 via cif-deposit CGI script.	7125669.cif