Crystallography Open Database

Information card for entry 4515608

Preview

Coordinates	4515608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H26 F6 N6 O9 P Ru2
Calculated formula	C34 H26 F6 N6 O9 P Ru2
SMILES	[Ru]12(OC(=O)c3[n]2c(C(=O)O1)ccc3)(O[Ru]12(OC(=O)c3[n]2c(ccc3)C(=O)O1)([n]1ccccc1)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Water Oxidation Initiated by In Situ Dimerization of the Molecular Ru(pdc) Catalyst
Authors of publication	Daniel, Quentin; Duan, Lele; Timmer, Brian J. J.; Chen, Hong; Luo, Xiaodan; Ambre, Ram; Wang, Ying; Zhang, Biaobiao; Zhang, Peili; Wang, Lei; Li, Fusheng; Sun, Junliang; Ahlquist, Mårten; Sun, Licheng
Journal of publication	ACS Catalysis
Year of publication	2018
Journal volume	8
Journal issue	5
Pages of publication	4375
a	13.8587 ± 0.0008 Å
b	23.8714 ± 0.0012 Å
c	12.5805 ± 0.0009 Å
α	90°
β	115.201 ± 0.008°
γ	90°
Cell volume	3765.8 ± 0.5 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0992
Residual factor for significantly intense reflections	0.0607
Weighted residual factors for significantly intense reflections	0.1515
Weighted residual factors for all reflections included in the refinement	0.1669
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation probe	x-ray
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
225752 (current)	2019-11-10	cif/ Adding structures of 4515608 via cif-deposit CGI script.	4515608.cif