Crystallography Open Database

Information card for entry 7051636

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Coordinates	7051636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81.5 H75 Cl N12 O2 S6
Calculated formula	C81.5 H73 Cl N12 O2 S6
Title of publication	Versatility and dynamics of the copper(i) coordination sphere in sterically hindering tris(pyrazolyl)methane-incorporating macrobicycles
Authors of publication	Wang, Leyong; Chambron, Jean-Claude; Espinosa, Enrique
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	2
Pages of publication	327
a	16.0914 ± 0.0003 Å
b	16.2811 ± 0.0004 Å
c	16.9439 ± 0.0006 Å
α	101.575 ± 0.001°
β	94.08 ± 0.002°
γ	116.739 ± 0.001°
Cell volume	3817.07 ± 0.19 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.1277
Residual factor for significantly intense reflections	0.0848
Weighted residual factors for significantly intense reflections	0.2127
Weighted residual factors for all reflections included in the refinement	0.2396
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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