Crystallography Open Database

Information card for entry 4345158

Preview

Coordinates	4345158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H43 O6 P2 Ru2
Calculated formula	C54 H43 O6 P2 Ru2
SMILES	[Ru]123([O]=C4C=CC=CC=C4O3)([O]=C3C=CC(=CC=C3O2)C#C[Ru]23456([P](c7ccccc7)(c7ccccc7)CC[P]2(c2ccccc2)c2ccccc2)[cH]2[cH]3[cH]5[cH]4[cH]62)OC2=CC=CC=CC2=[O]1
Title of publication	Long-Range Intramolecular Electronic Communication in a Trinuclear Ruthenium Tropolonate Complex.
Authors of publication	Yoshida, Jun; Kuwahara, Kyohei; Suzuki, Kota; Yuge, Hidetaka
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	4
Pages of publication	1846 - 1856
a	10.4996 ± 0.0018 Å
b	20.052 ± 0.003 Å
c	21.531 ± 0.004 Å
α	90°
β	91.388 ± 0.002°
γ	90°
Cell volume	4531.8 ± 1.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90.15 K
Number of distinct elements	5
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	0.0956
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for significantly intense reflections	0.1319
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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
193435 (current)	2017-03-04	cif/ Updating files of 4345158 Original log message: Adding full bibliography for 4345158.cif.	4345158.cif
191279	2017-02-04	cif/ Adding structures of 4345158 via cif-deposit CGI script.	4345158.cif