Crystallography Open Database

Information card for entry 7205518

7205517 << 7205518 >> 7205519

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Coordinates	7205518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H82 O9
Calculated formula	C62 H82 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	15.7432 ± 0.0003 Å
b	22.136 ± 0.0004 Å
c	15.9373 ± 0.0003 Å
α	90°
β	90.294 ± 0.001°
γ	90°
Cell volume	5553.94 ± 0.18 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0672
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1723
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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