Crystallography Open Database

Information card for entry 7045664

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Structure parameters

Formula	C32 H28 Ce N12 O20 Ru
Calculated formula	C32 H28 Ce N12 O20 Ru
SMILES	c1cc(cc2[n]1[Ru]13([n]4ccccc4c4[n]1cccc4)([n]1ccc(cc21)OC)[n]1ccccc1c1[n]3cccc1)OC.N1(=[O][Ce]23456(O1)([O]=N(=O)O2)(ON(=[O]3)=O)([O]=N(=O)O4)(ON(=[O]5)=O)[O]=N(=O)O6)=O
Title of publication	Spectroelectrochemical studies of a ruthenium complex containing the pH sensitive 4,4'-dihydroxy-2,2'-bipyridine ligand.
Authors of publication	Viere, Erin J.; Kuhn, Ashley E.; Roeder, Margaret H.; Piro, Nicholas A.; Kassel, W. Scott; Dudley, Timothy J.; Paul, Jared J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	12
Pages of publication	4149 - 4161
a	19.0979 ± 0.0009 Å
b	19.8019 ± 0.0009 Å
c	12.9663 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4903.5 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0453
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0877
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7045664.cif
230050	2019-11-17	cif/ Updating files of 7045664 Original log message: Adding full bibliography for 7045664.cif.	7045664.cif
206476	2018-02-17	cif/ Adding structures of 7045664 via cif-deposit CGI script.	7045664.cif