Crystallography Open Database

Information card for entry 4113773

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Coordinates	4113773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 N3 O6 Ru
Calculated formula	C29 N3 O6 Ru
SMILES	[Ru]123(Oc4c(O1)cc(cc4C(C)(C)C)C(C)(C)C)([OH2])[n]1ccccc1c1[n]2c(ccc1)c1[n]3cccc1.O.O.O
Title of publication	Characterization of a Stable Ruthenium Complex with an Oxyl Radical
Authors of publication	Katsuaki Kobayashi; Hideki Ohtsu; Tohru Wada; Tatsuhisa Kato; Koji Tanaka
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	6729 - 6739
a	24.688 ± 0.002 Å
b	24.688 ± 0.002 Å
c	10.0934 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	6151.9 ± 0.9 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	0.855
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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