Crystallography Open Database

Information card for entry 4026532

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Coordinates	4026532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H68 N14 O7 S2
Calculated formula	C76 H68 N14 O7 S2
Title of publication	Synthetic Hosts for Molecular Recognition of Ureas
Authors of publication	Dolores Santa María; M. Ángeles Farrán; M. Ángeles García; Elena Pinilla; M. Rosario Torres; José Elguero; Rosa M. Claramunt
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	6780 - 6788
a	37.0092 ± 0.0016 Å
b	13.0987 ± 0.0004 Å
c	14.0975 ± 0.0005 Å
α	90°
β	95.401 ± 0.003°
γ	90°
Cell volume	6803.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.082
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1688
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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