Crystallography Open Database

Information card for entry 4034306

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Structure parameters

Formula	C92 H92 O28
Calculated formula	C92 H92 O28
SMILES	C123CC4(CC(C1)CC(C4)C2)c1cc(OCC(=O)OC)c(c(OCC(=O)OC)c1)Oc1ccc(c2ccc(Oc4c(OCC(=O)OC)cc(C56CC7(CC(C5)CC(C7)C6)c5cc(OCC(=O)OC)c(c(c5)OCC(=O)OC)Oc5ccc(c6ccc(Oc7c(OCC(=O)OC)cc3cc7OCC(=O)OC)cc6)cc5)cc4OCC(=O)OC)cc2)cc1
Title of publication	Hollow and Solid Spheres Assembled from Functionalized Macrocycles Containing Adamantane.
Authors of publication	Tominaga, Masahide; Kunitomi, Nobuto; Ohara, Kazuaki; Kawahata, Masatoshi; Itoh, Tsutomu; Katagiri, Kosuke; Yamaguchi, Kentaro
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	9
Pages of publication	5109 - 5117
a	10.6042 ± 0.0003 Å
b	12.9313 ± 0.0004 Å
c	16.115 ± 0.0006 Å
α	111.178 ± 0.0019°
β	90.073 ± 0.003°
γ	95.912 ± 0.002°
Cell volume	2047.82 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1268
Residual factor for significantly intense reflections	0.0823
Weighted residual factors for significantly intense reflections	0.237
Weighted residual factors for all reflections included in the refinement	0.3006
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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