Crystallography Open Database

Information card for entry 4003860

Preview

Coordinates	4003860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 N2 O S3
Calculated formula	C26 H30 N2 O S3
Title of publication	Polymorphism and Optoelectronic Properties in Crystalline Supramolecular Polymers
Authors of publication	Grabicki, Niklas; Dumele, Oliver; Sai, Hiroaki; Powers-Riggs, Natalia E.; Phelan, Brian T.; Sangji, M. Hussain; Chapman, Craig T.; Passarelli, James V.; Dannenhoffer, Adam J.; Wasielewski, Michael R.; Stupp, Samuel I.
Journal of publication	Chemistry of Materials
Year of publication	2021
Journal volume	33
Journal issue	2
Pages of publication	706 - 718
a	4.5558 ± 0.0004 Å
b	15.5895 ± 0.0015 Å
c	34.87 ± 0.003 Å
α	90°
β	93.504 ± 0.007°
γ	90°
Cell volume	2471.9 ± 0.4 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299.49 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1482
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
261428 (current)	2021-02-04	cif/ Adding structures of 4003860 via cif-deposit CGI script.	4003860.cif