Crystallography Open Database

Information card for entry 7713402

Preview

Coordinates	7713402.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H54 F24 N4 O18 P2
Calculated formula	C42 H54 F24 N4 O18 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	12.3608 ± 0.0004 Å
b	11.3394 ± 0.0004 Å
c	21.7985 ± 0.0008 Å
α	90°
β	90.019 ± 0.002°
γ	90°
Cell volume	3055.37 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.2061
Weighted residual factors for all reflections included in the refinement	0.2216
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7713402.cif