Crystallography Open Database

Information card for entry 4341275

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Structure parameters

Formula	C39 H27 F12 N7 P2 Ru
Calculated formula	C39 H27 F12 N7 P2 Ru
SMILES	[Ru]123([n]4cc5ccccc5c5cc6c7ccccc7cnc6[n]1c45)([n]1c(cccc1)c1[n]2cccc1)[n]1c(cccc1)c1[n]3cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
Title of publication	Synthesis and dynamic behavior of an anthyridine-ligated ruthenium complex.
Authors of publication	Hirakawa, Shota; Koizumi, Take-Aki
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	20
Pages of publication	10788 - 10790
a	13.287 ± 0.004 Å
b	17.777 ± 0.005 Å
c	16.497 ± 0.005 Å
α	90°
β	99.787 ± 0.0011°
γ	90°
Cell volume	3840 ± 2 Å³
Cell temperature	113.1 K
Ambient diffraction temperature	113.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for all reflections included in the refinement	0.0434
Goodness-of-fit parameter for all reflections included in the refinement	0.97
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4341275.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4341275.cif
126923	2014-11-12	cif/ Updating files of 4341274, 4341275 Original log message: Adding full bibliography for 4341274--4341275.cif.	4341275.cif
125238	2014-10-10	cif/ Adding structures of 4341275 via cif-deposit CGI script.	4341275.cif