Crystallography Open Database

Information card for entry 7053251

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Coordinates	7053251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H78 O8
Calculated formula	C55 H78 O8
Title of publication	Conformational behaviour and first crystal structures of a calix[4]arene featuring a laterally positioned carboxylic acid function in unsolvated and solvent-complexed forms
Authors of publication	Gruber, Tobias; Gruner, Margit; Fischer, Conrad; Seichter, Wilhelm; Bombicz, Petra; Weber, Edwin
Journal of publication	New Journal of Chemistry
Year of publication	2010
Journal volume	34
Journal issue	2
Pages of publication	250
a	23.9696 ± 0.0006 Å
b	17.1752 ± 0.0005 Å
c	12.4147 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5110.9 ± 0.2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.1619
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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