Crystallography Open Database

Information card for entry 1553424

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Coordinates	1553424.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H130 F12 N10 O26 S4 Zn2
Calculated formula	C102 H130 F12 N10 O26 S4 Zn2
Title of publication	Conformations of large macrocycles and ring-in-ring complexes
Authors of publication	Klosterman, Jeremy K.; Veliks, Janis; Frantz, Derik K.; Yasui, Yoshizumi; Loepfe, Michael; Zysman-Colman, Eli; Linden, Anthony; Siegel, Jay S.
Journal of publication	Organic Chemistry Frontiers
Year of publication	2016
Journal volume	3
Journal issue	6
Pages of publication	661
a	11.0301 ± 0.0002 Å
b	12.3939 ± 0.0004 Å
c	21.8715 ± 0.0007 Å
α	76.878 ± 0.0012°
β	78.788 ± 0.0019°
γ	87.305 ± 0.002°
Cell volume	2856.3 ± 0.14 Å³
Cell temperature	160 ± 1 K
Ambient diffraction temperature	160 ± 1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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