Crystallography Open Database

Information card for entry 4026325

Preview

Coordinates	4026325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H58 Br2 O6
Calculated formula	C48 H58 Br2 O6
SMILES	BrC1c2c(c(cc(c2)C(C)(C)C)C(=O)c2c(OC)c(cc(c2)C(C)(C)C)C(c2c(c(cc(c2)C(C)(C)C)C(=O)c2c(OC)c1cc(c2)C(C)(C)C)OC)Br)OC
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	9.176 ± 0.004 Å
b	10.586 ± 0.004 Å
c	13.057 ± 0.005 Å
α	89.374 ± 0.006°
β	89.611 ± 0.006°
γ	68.186 ± 0.006°
Cell volume	1177.4 ± 0.8 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0948
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1618
Goodness-of-fit parameter for all reflections included in the refinement	0.905
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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