Crystallography Open Database

Information card for entry 2005204

2005203 << 2005204 >> 2005205

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Coordinates	2005204.cif
Original IUCr paper	HTML

Structure parameters

Common name	5,17-Dicarbethoxy-25,26,27,28-tetrahydroxycalix[4]arene
Chemical name	5,17-diethyloxycarbonylpentacyclo[19.3.1.1^3,7^.1^9,13^.1^15,19^]octacosa- 1(25),3,5,7(18),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27,28-tetraol
Formula	C34 H32 O8
Calculated formula	C34 H32 O8
SMILES	CCOC(=O)c1cc2Cc3cccc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)ccc4)O)c3O)C(=O)OCC
Title of publication	5,17-Diethoxycarbonyl-25,26,27,28-tetrahydroxycalix[4]arene
Authors of publication	Böhmer, V.; Ferguson, G.; Mogck, O.
Journal of publication	Acta Crystallographica Section C
Year of publication	1996
Journal volume	52
Journal issue	8
Pages of publication	2000 - 2002
a	8.536 ± 0.001 Å
b	11.805 ± 0.002 Å
c	14.672 ± 0.002 Å
α	91.43 ± 0.01°
β	105.97 ± 0.01°
γ	93.79 ± 0.01°
Cell volume	1416.9 ± 0.4 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 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	0.0861
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for all reflections	0.1385
Weighted residual factors for significantly intense reflections	0.1267
Goodness-of-fit parameter for all reflections	1.068
Goodness-of-fit parameter for significantly intense reflections	1.28
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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