Crystallography Open Database

Information card for entry 1557955

Preview

Coordinates	1557955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H77.33 F6 N12 O23.67 Ru3
Calculated formula	C87 H77.3322 F6 N12 O23.6661 Ru3
Title of publication	Impact of substituents on molecular properties and catalytic activities of trinuclear Ru macrocycles in water oxidation
Authors of publication	Meza-Chincha, Ana-Lucia; Lindner, Joachim O.; Schindler, Dorothee; Schmidt, David; Krause, Ana-Maria; Röhr, Merle I. S.; Mitrić, Roland; Würthner, Frank
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	29
Pages of publication	7654 - 7664
a	23.4927 ± 0.0005 Å
b	23.4927 ± 0.0005 Å
c	32.5166 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	15541.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	1.157
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257278 (current)	2020-10-06	cif/ Updating files of 1557955, 1557956 Original log message: Adding full bibliography for 1557955--1557956.cif.	1557955.cif
254933	2020-08-06	cif/ Updating files of 1557955, 1557956 Original log message: Adding full bibliography for 1557955--1557956.cif.	1557955.cif
251296	2020-04-30	cif/ Adding structures of 1557955, 1557956 via cif-deposit CGI script.	1557955.cif