Crystallography Open Database

Information card for entry 1564811

Preview

Coordinates	1564811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H12 I N5 O8 Ru S3
Calculated formula	C19 H12 I0.953 N5 O8 Ru S3
Title of publication	Single-Crystal Optical Actuation Generated by 100% SO2 Linkage Photoisomerization in a Ruthenium-Based Coordination Complex
Authors of publication	Cole, Jacqueline M.; Gosztola, David J.; de J. Velazquez-Garcia, Jose; Wang, SuYin Grass; Chen, Yu-Sheng
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2021
Journal volume	125
Journal issue	36
Pages of publication	20059 - 20066
a	8.3091 ± 0.001 Å
b	12.5928 ± 0.0016 Å
c	13.8952 ± 0.0018 Å
α	99.446 ± 0.003°
β	97.962 ± 0.003°
γ	90.617 ± 0.003°
Cell volume	1419.5 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2732
Residual factor for significantly intense reflections	0.1111
Weighted residual factors for significantly intense reflections	0.2666
Weighted residual factors for all reflections included in the refinement	0.3471
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
269530 (current)	2021-10-04	cif/ Adding structures of 1564811 via cif-deposit CGI script.	1564811.cif