Crystallography Open Database

Information card for entry 2101034

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Coordinates	2101034.cif
Original IUCr paper	HTML

Structure parameters

Formula	C58 H47 N O12
Calculated formula	C58 H47 N O12
SMILES	O=C(OC)C1=C([C@H]2c3ccc4OCc5ccc(cc5)COc5cc6[C@H]7C(=C([C@H](c8cc(OCc9ccc(cc9)COc9cc2c(cc9)[C@H]1c3c4)ccc78)c6cc5)C(=O)OC)C(=O)OC)C(=O)OC.CC#N
Title of publication	Structure of a cyclophane host molecule
Authors of publication	Forman, J. E.; Marsh, R. E.; Schaefer, W. P.; Dougherty, D. A.
Journal of publication	Acta Crystallographica Section B
Year of publication	1993
Journal volume	49
Journal issue	5
Pages of publication	892 - 896
a	11.741 ± 0.006 Å
b	16.155 ± 0.005 Å
c	25.895 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	4912 ± 3 Å³
Number of distinct elements	4
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	Mo
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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