Crystallography Open Database

Information card for entry 4108595

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Coordinates	4108595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H41 N3 O
Calculated formula	C57 H39 N3 O
SMILES	O.n1cc(c2ccc(c3c(c(c(c(c3c3ccccc3)c3ccc(cc3)c3cccnc3)c3ccccc3)c3ccc(cc3)c3cccnc3)c3ccccc3)cc2)ccc1
Title of publication	A Self-Assembled Organic Capsule Formed from the Union of Six Hexagram-Shaped Amphiphile Molecules
Authors of publication	Shuichi Hiraoka; Koji Harano; Motoo Shiro; Mitsuhiko Shionoya
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	14368 - 14369
a	8.9038 ± 0.0004 Å
b	15.536 ± 0.0005 Å
c	16.043 ± 0.0007 Å
α	76.0841 ± 0.0019°
β	88.684 ± 0.002°
γ	75.237 ± 0.002°
Cell volume	2081.24 ± 0.15 Å³
Cell temperature	93.1 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 significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.1926
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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