Crystallography Open Database

Information card for entry 4026332

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Coordinates	4026332.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65.5 H78 Cl1.5 O6
Calculated formula	C65.5 H78 Cl1.5 O6
Title of publication	Calix[4]arenes with Two Different Chemical Modifications at the Bridges
Authors of publication	Lev Kuno; Silvio E. Biali
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3664 - 3675
a	19.1205 ± 0.0012 Å
b	33.057 ± 0.002 Å
c	19.4205 ± 0.0012 Å
α	90°
β	106.776 ± 0.001°
γ	90°
Cell volume	11752.6 ± 1.3 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0966
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1783
Weighted residual factors for all reflections included in the refinement	0.1933
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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