Crystallography Open Database

Information card for entry 7115770

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Coordinates	7115770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 F12 N5 O5 Ru
Calculated formula	C30 H27 F12 N5 O5 Ru
Title of publication	Metal coordination, and metal-ligand redox non-innocence, modulates allosteric C-N bond homolysis in an N-benzyl tetrazine
Authors of publication	Cooper W. Johnston; Travis R. Schwantje; Michael J. Ferguson; Robert McDonald; Robin G. Hicks
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	12542
a	20.7821 ± 0.0004 Å
b	7.8915 ± 0.0001 Å
c	23.1429 ± 0.0004 Å
α	90°
β	115.71 ± 0.001°
γ	90°
Cell volume	3419.73 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0764
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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