Crystallography Open Database

Information card for entry 7713403

Preview

Coordinates	7713403.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.5 H58.4 Cu2 F6.6 N4 O12.5 P2
Calculated formula	C35.5 H58.4 Cu2 F6.6 N4 O12.5 P2
Title of publication	Transition metal complexes of cyclam with two 2,2,2-trifluoroethylphosphinate pendant arms as probes for <sup>19</sup>F magnetic resonance imaging.
Authors of publication	Koucký, Filip; Kotek, Jan; Císařová, Ivana; Havlíčková, Jana; Kubíček, Vojtěch; Hermann, Petr
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
a	36.5804 ± 0.0009 Å
b	36.5804 ± 0.0009 Å
c	15.8953 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	21269.9 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
284796 (current)	2023-07-05	cif/ Adding structures of 7713393, 7713394, 7713395, 7713396, 7713397, 7713398, 7713399, 7713400, 7713401, 7713402, 7713403, 7713404 via cif-deposit CGI script.	7713403.cif