Crystallography Open Database

Information card for entry 1569990

Preview

Coordinates	1569990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H64 N4 O12 S4
Calculated formula	C84 H64 N4 O12 S4
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	17.1862 ± 0.0006 Å
b	12.2494 ± 0.0004 Å
c	18.3174 ± 0.0006 Å
α	90°
β	113.273 ± 0.001°
γ	90°
Cell volume	3542.4 ± 0.2 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1569990.cif