Crystallography Open Database

Information card for entry 4023557

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Coordinates	4023557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H59 N13 O16
Calculated formula	C56 H59 N13 O16
Title of publication	Self-Sorting Molecular Clips
Authors of publication	Soumyadip Ghosh; Anxin Wu; James C. Fettinger; Peter Y. Zavalij; Lyle Isaacs
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	5915 - 5925
a	13.8516 ± 0.0013 Å
b	14.1773 ± 0.0013 Å
c	16.0411 ± 0.0015 Å
α	70.395 ± 0.002°
β	70.285 ± 0.002°
γ	71.936 ± 0.002°
Cell volume	2723.8 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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