Crystallography Open Database

Information card for entry 7129880

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Coordinates	7129880.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	RuC(BPh4)2
Formula	C75 H65 B2 N7 Ru
Calculated formula	C75 H65 B2 N7 Ru
SMILES	[Ru]123([N]#CC)([n]4ccccc4CN4C=CN(C)C=34)[n]3c(cccc3)c3[n]2c(c2[n]1cccc2)ccc3.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Visible light-driven CO2 reduction with a Ru polypyridyl complex bearing an N-heterocyclic carbene moiety
Authors of publication	Watanabe, Taito; Saga, Yutaka; Kosugi, Kento; Iwami, Hikaru; Kondo, Mio; Masaoka, Shigeyuki
Journal of publication	Chemical Communications
Year of publication	2022
a	40.5571 ± 0.0006 Å
b	24.8192 ± 0.0004 Å
c	24.1742 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	24333.6 ± 0.7 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0683
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1318
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
273872 (current)	2022-03-22	cif/ Adding structures of 7129879, 7129880 via cif-deposit CGI script.	7129880.cif