Crystallography Open Database

Information card for entry 1549094

Preview

Coordinates	1549094.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 O2 S2
Calculated formula	C26 H32 O2 S2
Title of publication	Experimental and theoretical evidence of a supercritical-like transition in an organic semiconductor presenting colossal uniaxial negative thermal expansion.
Authors of publication	van der Lee, Arie; Roche, Gilles H.; Wantz, Guillaume; Moreau, Joël J E; Dautel, Olivier J.; Filhol, Jean-Sébastien
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	16
Pages of publication	3948 - 3956
a	7.7604 ± 0.0008 Å
b	5.9132 ± 0.0006 Å
c	49.45 ± 0.004 Å
α	90°
β	95.879 ± 0.009°
γ	90°
Cell volume	2257.3 ± 0.4 Å³
Cell temperature	95 K
Ambient diffraction temperature	95 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections	0.0707
Weighted residual factors for significantly intense reflections	0.0619
Weighted residual factors for all reflections included in the refinement	0.0652
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
228751 (current)	2019-11-17	cif/ Updating files of 1549094, 1549095, 1549096, 1549097, 1549098, 1549099, 1549100, 1549101, 1549102, 1549103, 1549104 Original log message: Adding full bibliography for 1549094--1549104.cif.	1549094.cif
207066	2018-03-23	cif/ Adding structures of 1549094, 1549095, 1549096, 1549097, 1549098, 1549099, 1549100, 1549101, 1549102, 1549103, 1549104 via cif-deposit CGI script.	1549094.cif