Crystallography Open Database

Information card for entry 7205519

7205518 << 7205519 >> 7205520

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Coordinates	7205519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H84 O9
Calculated formula	C62 H84 O9
Title of publication	Upper rim site lipophilic calix[4]arenes as receptors for natural terpenes and functionally related solvent molecules: combined crystal structure and QMB sensor study
Authors of publication	Gruber, Tobias; Fischer, Conrad; Seichter, Wilhelm; Bombicz, Petra; Weber, Edwin
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	5
Pages of publication	1422
a	15.6344 ± 0.0006 Å
b	22.1572 ± 0.0007 Å
c	15.8763 ± 0.0005 Å
α	90°
β	91.049 ± 0.002°
γ	90°
Cell volume	5498.9 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0861
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1668
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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