Crystallography Open Database

Information card for entry 4126587

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Structure parameters

Formula	C38 H40 F12 N10 O6 P2 Ru
Calculated formula	C38 H40 F12 N10 O6 P2 Ru
SMILES	[Ru]123([n]4ccncc4c4cncc[n]14)([n]1ccncc1c1cncc[n]21)[n]1ccc(cc1c1cc(cc[n]31)C(=O)OCC)C(=O)OCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O=C(C)C
Title of publication	Bromide Photo-oxidation Sensitized to Visible Light in Consecutive Ion Pairs.
Authors of publication	Li, Guocan; Swords, Wesley B.; Meyer, Gerald J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	10.03354 ± 0.00009 Å
b	17.17472 ± 0.00017 Å
c	25.8767 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4459.16 ± 0.07 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126587.cif
201949	2017-10-13	cif/ Adding structures of 4126587 via cif-deposit CGI script.	4126587.cif