Crystallography Open Database

Information card for entry 1569988

Preview

Coordinates	1569988.cif
Original IUCr paper	HTML

Structure parameters

Formula	C34 H26 N2 S2
Calculated formula	C34 H26 N2 S2
SMILES	c1(c(/C(=C(/c2c(sc(c2)c2ccncc2)C)c2ccccc2)c2ccccc2)cc(s1)c1ccncc1)C
Title of publication	Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.
Authors of publication	Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.
Journal of publication	IUCrJ
Year of publication	2023
Journal volume	10
Journal issue	6
a	9.4895 ± 0.0004 Å
b	11.6539 ± 0.0005 Å
c	13.4967 ± 0.0006 Å
α	114.125 ± 0.001°
β	100.242 ± 0.001°
γ	91.853 ± 0.001°
Cell volume	1331.33 ± 0.1 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0603
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.0963
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
286553 (current)	2023-09-27	cif/ Adding structures of 1569988, 1569989, 1569990, 1569991, 1569992, 1569993, 1569994, 1569995, 1569996, 1569997, 1569998, 1569999, 1570000, 1570001, 1570002, 1570003, 1570004, 1570005, 1570006 via cif-deposit CGI script.	1569988.cif