Crystallography Open Database

Information card for entry 4022537

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Coordinates	4022537.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	calixarene
Formula	C30 H31 F3 O5
Calculated formula	C30 H31 F3 O5
Title of publication	A Conformationally Flexible Tetrahydroxycalix[4]arene Adopting the Unusual 1,3-Alternate Conformation
Authors of publication	Noa Seri; Samah Simaan; Mark Botoshansky; Menahem Kaftory; Silvio E. Biali
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	7140 - 7142
a	20.437 ± 0.004 Å
b	20.437 ± 0.0004 Å
c	16.81 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7021 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.255
Residual factor for significantly intense reflections	0.1638
Weighted residual factors for significantly intense reflections	0.3796
Weighted residual factors for all reflections included in the refinement	0.4081
Goodness-of-fit parameter for all reflections included in the refinement	2.122
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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