Crystallography Open Database

Information card for entry 4023575

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Structure parameters

Formula	C84 H96 O24
Calculated formula	C84 H96 O24
SMILES	O=C1OCC2(OCC(CO2)(C)C)c2ccc(C3(OCC(CO3)(C)C)COC(=O)c3ccc(C(=O)OCC4(OCC(CO4)(C)C)c4ccc(C5(OCC(CO5)(C)C)COC(=O)c5ccc(C(=O)OCC6(OCC(CO6)(C)C)c6ccc(C7(OCC(CO7)(C)C)COC(=O)c7ccc1cc7)cc6)cc5)cc4)cc3)cc2
Title of publication	New [4.4]Cyclophanes: Molecular Parallelograms, Triangles, Rhombuses, Pentagons, and Supramolecular Constructions
Authors of publication	Niculina Bogdan; Eric Condamine; Loïc Toupet; Yvan Ramondenc; Elena Bogdan; Ion Grosu
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	5831 - 5838
a	6.4201 ± 0.0006 Å
b	26.907 ± 0.002 Å
c	26.903 ± 0.002 Å
α	59.98 ± 0.002°
β	90.024 ± 0.002°
γ	90.006 ± 0.002°
Cell volume	4023.9 ± 0.6 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	293 ± 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	0.2534
Residual factor for significantly intense reflections	0.0772
Weighted residual factors for significantly intense reflections	0.1758
Weighted residual factors for all reflections included in the refinement	0.2435
Goodness-of-fit parameter for all reflections included in the refinement	0.918
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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