Crystallography Open Database

Information card for entry 4103190

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Structure parameters

Formula	C81 H52 B Cu F20 N2 O P2
Calculated formula	C81 H52 B Cu F20 N2 O P2
SMILES	O1c2c3[P]([Cu]4([P](c5cccc(c15)C(c2ccc3)(C)C)(c1ccccc1)c1ccccc1)[n]1c(ccc2c1c1[n]4c(ccc1cc2)C(C)C)C(C)C)(c1ccccc1)c1ccccc1.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Oxygen Gas Sensing by Luminescence Quenching in Crystals of Cu(xantphos)(phen)+ Complexes
Authors of publication	Conor S. Smith; Charles W. Branham; Brian J. Marquardt; Kent R. Mann
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	14079 - 14085
a	11.086 ± 0.0012 Å
b	17.201 ± 0.0018 Å
c	19.803 ± 0.002 Å
α	76.694 ± 0.002°
β	73.782 ± 0.002°
γ	88.21 ± 0.002°
Cell volume	3526.4 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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