Crystallography Open Database

Information card for entry 2006783

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Structure parameters

Chemical name	1,3-di-(ethoxy-ethoxy-methoxy)calix[4]arene
Formula	C38 H44 O8
Calculated formula	C38 H44 O8
SMILES	Oc1c2cccc1Cc1c(c(ccc1)Cc1c(O)c(ccc1)Cc1c(c(ccc1)C2)OCCOCCOC)OCCOCCOC
Title of publication	1,3-Di(ethoxy-ethoxy-methoxy)calix[4]arene
Authors of publication	Guelzim, Abdelhalim; Khrifi, Saâd; Baert, Francois; Saadioui, Mohamed; Asfari, Zouhair; Vicens, Jacques
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	12
Pages of publication	1958 - 1960
a	11.578 ± 0.005 Å
b	22.385 ± 0.01 Å
c	13.062 ± 0.006 Å
α	90°
β	104.21 ± 0.04°
γ	90°
Cell volume	3282 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1157
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for all reflections	0.0636
Weighted residual factors for significantly intense reflections	0.0591
Goodness-of-fit parameter for all reflections	1.897
Goodness-of-fit parameter for significantly intense reflections	2.295
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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