Crystallography Open Database

Information card for entry 2019677

2019676 << 2019677 >> 2019678

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Structure parameters

Chemical name	Bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>']copper(II) <i>p</i>-xylene disolvate
Formula	C46 H22 Cu F20 O4
Calculated formula	C46 H22 Cu F20 O4
SMILES	c1(c(c(c(c(c1C1=CC(=[O][Cu]2(O1)OC(=CC(=[O]2)c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F)c1c(F)c(F)c(F)c(F)c1F)F)F)F)F)F.c1(ccc(cc1)C)C.c1(ccc(cc1)C)C
Title of publication	Three <i>p</i>-xylene-solvated pseudopolymorphs of bis[1,3-bis(pentafluorophenyl)propane-1,3-dionato]copper(II)
Authors of publication	Hori, Akiko; Nakajima, Kyosuke; Yuge, Hidetaka
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	10
Pages of publication	960 - 964
a	7.5688 ± 0.0004 Å
b	11.8976 ± 0.0006 Å
c	12.2578 ± 0.0006 Å
α	90.7758 ± 0.0005°
β	99.1187 ± 0.0005°
γ	105.847 ± 0.0005°
Cell volume	1046.57 ± 0.09 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0275
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0735
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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