Crystallography Open Database

Information card for entry 7701339

Preview

Coordinates	7701339.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	6.9635 ± 0.0012 Å
b	10.0912 ± 0.0014 Å
c	10.3229 ± 0.0016 Å
α	69.049 ± 0.014°
β	80.726 ± 0.014°
γ	83.957 ± 0.015°
Cell volume	667.68 ± 0.19 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	0.0551
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1261
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
219233 (current)	2019-10-10	cif/ Adding structures of 7701337, 7701338, 7701339, 7701340, 7701341, 7701342, 7701343, 7701344, 7701345, 7701346 via cif-deposit CGI script.	7701339.cif