Crystallography Open Database

Information card for entry 1569995

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Coordinates	1569995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H56 N4 Ni O2 S4
Calculated formula	C68 H56 N4 Ni O2 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	9.8621 ± 0.0006 Å
b	21.6164 ± 0.0013 Å
c	67.069 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	14298 ± 1.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
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.	1569995.cif