Crystallography Open Database

Information card for entry 7056724

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Coordinates	7056724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H52 O4
Calculated formula	C43 H52 O4
SMILES	c12Cc3ccc4c(Cc5c(ccc(Cc6cccc(Cc(ccc1)c2OCCC)c6OCCC)c5OCCC)C4(C)C)c3OCCC
Title of publication	meta-Bridged Calix[4]arenes Prepared by Friedel‒Crafts Alkylation
Authors of publication	Slavik, Petr; Dvorakova, Hana; Eigner, Vaclav; Lhotak, Pavel
Journal of publication	New Journal of Chemistry
Year of publication	2017
a	12.6881 ± 0.0002 Å
b	19.1234 ± 0.0003 Å
c	14.91023 ± 0.00019 Å
α	90°
β	93.081 ± 0.0013°
γ	90°
Cell volume	3612.58 ± 0.09 Å³
Cell temperature	95 K
Ambient diffraction temperature	95 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for all reflections	0.0825
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	0.9937
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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