Crystallography Open Database

Information card for entry 1555442

Preview

Coordinates	1555442.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H170 Cl8 Cu2 N16 O17
Calculated formula	C104 H170 Cl8 Cu2 N16 O17
Title of publication	Synthesis and Structural Characterization of a Cyclen-Derived Molecular Cage.
Authors of publication	Ganss, Alexander; Belda, Raquel; Pitarch, Javier; Goddard, Richard; García-España, Enrique; Kubik, Stefan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5850 - 5853
a	25.299 ± 0.002 Å
b	19.2324 ± 0.0013 Å
c	28.254 ± 0.004 Å
α	90°
β	91.806 ± 0.009°
γ	90°
Cell volume	13740 ± 2 Å³
Cell temperature	120 ± 10 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1702
Residual factor for significantly intense reflections	0.1148
Weighted residual factors for significantly intense reflections	0.2927
Weighted residual factors for all reflections included in the refinement	0.3454
Goodness-of-fit parameter for all reflections included in the refinement	0.95
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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