Crystallography Open Database

Information card for entry 7701337

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Coordinates	7701337.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 Cu F12 N4 O6
Calculated formula	C22 H14 Cu F12 N4 O6
Title of publication	Exploring and predicting intermolecular binding preferences in crystalline Cu(ii) coordination complexes.
Authors of publication	Kodrin, Ivan; Borovina, Mladen; Šmital, Luka; Valdés-Martínez, Jesús; Aakeröy, Christer B; Đaković, Marijana
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
a	8.798 ± 0.0014 Å
b	9.4558 ± 0.0018 Å
c	9.943 ± 0.0015 Å
α	86.776 ± 0.015°
β	73.162 ± 0.014°
γ	63.012 ± 0.018°
Cell volume	702.8 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1761
Weighted residual factors for all reflections included in the refinement	0.1927
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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