Crystallography Open Database

Information card for entry 1573896

Preview

Coordinates	1573896.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N4 O5 S
Calculated formula	C17 H18 N4 O5 S
SMILES	S=C(Nc1ccc(N(=O)=O)cc1)Nc1ccc(N(=O)=O)cc1.O1CCCC1
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	6.9039 ± 0.0002 Å
b	10.665 ± 0.0003 Å
c	12.8313 ± 0.0006 Å
α	69.245 ± 0.004°
β	89.785 ± 0.003°
γ	83.28 ± 0.002°
Cell volume	876.66 ± 0.06 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0377
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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.	1573896.cif
297716	2025-02-13	cif/ Adding structures of 1573892, 1573893, 1573894, 1573895, 1573896, 1573897 via cif-deposit CGI script.	1573896.cif