Crystallography Open Database

Information card for entry 4003015

Preview

Coordinates	4003015.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H23 Cl2 N5 O3 Ru S
Calculated formula	C11 H15 Cl2 N5 O3 Ru S
SMILES	[Ru]([O]=S=O)([NH3])([NH3])([NH3])([NH3])[n]1cc(ccc1)c1ccccc1.[Cl-].[Cl-].O
Title of publication	Light-Induced Macroscopic Peeling of Single Crystal Driven by Photoisomeric Nano-Optical Switching
Authors of publication	Cole, Jacqueline M.; Velazquez-Garcia, Jose de J.; Gosztola, David J.; Wang, SuYin Grass; Chen, Yu-Sheng
Journal of publication	Chemistry of Materials
Year of publication	2019
Journal volume	31
Journal issue	13
Pages of publication	4927
a	9.224 ± 0.003 Å
b	7.117 ± 0.002 Å
c	14.262 ± 0.005 Å
α	90°
β	99.945 ± 0.005°
γ	90°
Cell volume	922.2 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
220438 (current)	2019-10-29	cif/ Adding structures of 4003015 via cif-deposit CGI script.	4003015.cif