Crystallography Open Database

Information card for entry 1573897

Preview

Coordinates	1573897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 N2 S
Calculated formula	C17 H20 N2 S
SMILES	S=C(NCc1ccc(cc1)C)NCc1ccc(cc1)C
Title of publication	The base-free multicomponent polymerization of elemental sulfur, difluoromethylene phosphobetaine and amines toward electron-deficient aromatic polythioureas
Authors of publication	Yu, Yongjiang; Chen, Wang; Hu, Rongrong; Tang, Ben Zhong
Journal of publication	Polymer Chemistry
Year of publication	2025
Journal volume	16
Journal issue	13
Pages of publication	1509 - 1518
a	10.778 ± 0.0002 Å
b	9.3346 ± 0.0001 Å
c	30.4546 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3063.99 ± 0.08 Å³
Cell temperature	100.02 ± 0.1 K
Ambient diffraction temperature	100.02 ± 0.1 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0387
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
299153 (current)	2025-04-05	cif/ Updating files of 1573892, 1573893, 1573894, 1573895, 1573896, 1573897 Original log message: Adding full bibliography for 1573892--1573897.cif.	1573897.cif
297716	2025-02-13	cif/ Adding structures of 1573892, 1573893, 1573894, 1573895, 1573896, 1573897 via cif-deposit CGI script.	1573897.cif