Crystallography Open Database

Information card for entry 7701342

Preview

Coordinates	7701342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H22 Cu F12 N4 O6
Calculated formula	C34 H22 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	9.0451 ± 0.0004 Å
b	10.1886 ± 0.0005 Å
c	10.3628 ± 0.0004 Å
α	105.03 ± 0.004°
β	97.391 ± 0.004°
γ	93.535 ± 0.004°
Cell volume	910.16 ± 0.07 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	0.053
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1182
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7701342.cif