Crystallography Open Database

Information card for entry 4349504

Preview

Coordinates	4349504.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ni-MSSC-cis
Formula	C38 H40 N6 Ni S4
Calculated formula	C38 H40 N6 Ni S4
SMILES	[Ni]12(SC(SC)=N[N]2=Cc2ccc3c(c4c(n3CCCC)cccc4)c2)SC(SC)=N[N]1=Cc1cc2c(n(c3c2cccc3)CCCC)cc1
Title of publication	Metal‒organic redox vehicles to encapsulate organic dyes for photocatalytic protons and carbon dioxide reduction
Authors of publication	Yu, Hao; He, Cheng; Xu, Jing; Duan, Chunying; Reek, Joost N. H.
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	10
Pages of publication	1256
a	8.454 ± 0.002 Å
b	18.86 ± 0.004 Å
c	23.003 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3667.7 ± 1.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1268
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
234832 (current)	2019-11-23	cif/ Adding structures of 4349503, 4349504 via cif-deposit CGI script.	4349504.cif