Crystallography Open Database

Information card for entry 7042254

Preview

Coordinates	7042254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H21 F6 N6 O4 P Ru
Calculated formula	C33 H21 F6 N6 O4 P Ru
SMILES	c1cccc2c3ccc4c5c(c6c(cccc6)n4)C(=O)O[Ru]46([n]7ccccc7c7cccc(c8cccc[n]68)[n]47)([n]35)[n]12.[P](F)(F)(F)(F)(F)[F-].O.O
Title of publication	Base assisted C-C coupling between carbonyl and polypyridyl ligands in a Ru-NADH-type carbonyl complex.
Authors of publication	Ghosh, Debashis; Fukushima, Takashi; Kobayashi, Katsuaki; Sen, Susan; Kitagawa, Susumu; Kato, Tatsuhisa; Tanaka, Koji
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	13
Pages of publication	4373 - 4381
a	8.5554 ± 0.0003 Å
b	14.01 Å
c	14.658 Å
α	68.476 ± 0.011°
β	75.226 ± 0.014°
γ	77.465 ± 0.015°
Cell volume	1565.41 ± 0.16 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 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	0.0545
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1247
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
195080 (current)	2017-04-05	cif/ Updating files of 7042254, 7042255, 7042256, 7042257 Original log message: Adding full bibliography for 7042254--7042257.cif.	7042254.cif
192713	2017-03-02	cif/ Adding structures of 7042254, 7042255, 7042256, 7042257 via cif-deposit CGI script.	7042254.cif