Crystallography Open Database

Information card for entry 1568194

Preview

Coordinates	1568194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 O3 S
Calculated formula	C7 H10 O3 S
Title of publication	Variations around the presence and position of sulfur in sugar-derived cyclic monomers: influence on polymerisation thermodynamics, polymer sequence and thermal properties
Authors of publication	Hardy, Craig; Kociok-Köhn, Gabriele; Buchard, Antoine
Journal of publication	Polymer Chemistry
Year of publication	2023
Journal volume	14
Journal issue	5
Pages of publication	623 - 632
a	12.599 ± 0.0003 Å
b	6.90114 ± 0.00015 Å
c	18.8705 ± 0.0005 Å
α	90°
β	102.949 ± 0.003°
γ	90°
Cell volume	1599.02 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	149.9 ± 0.6 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0264
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0603
Weighted residual factors for all reflections included in the refinement	0.0608
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
281606 (current)	2023-03-04	cif/ Updating files of 1568191, 1568192, 1568193, 1568194, 1568195 Original log message: Adding full bibliography for 1568191--1568195.cif.	1568194.cif
280030	2022-12-24	cif/ Adding structures of 1568191, 1568192, 1568193, 1568194, 1568195 via cif-deposit CGI script.	1568194.cif