Crystallography Open Database

Information card for entry 1100653

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Structure parameters

Formula	C44 H54 O9
Calculated formula	C44 H54 O9
SMILES	c1(c2cccc1Cc1cccc3c1OCCOCCOCCOCCOCCOc1c(Cc4cccc(C3)c4O)cccc1C2)OCCOC(C)(C)C
Title of publication	Crystal Structure of 25-(2-tert-Butoxyethoxy)-27-hydroxycalix[4]arene-crown-6 in the Cone Conformation
Authors of publication	Guillon, Jean; Leger, Jean-Michel; Sonnet, Pascal; Jarry, Christian
Journal of publication	Analytical Sciences: X-ray Structure Analysis Online
Year of publication	2003
Journal volume	19
Pages of publication	x9 - x10
a	10.214 ± 0.001 Å
b	12.734 ± 0.005 Å
c	16.062 ± 0.002 Å
α	84.74 ± 0.02°
β	87.84 ± 0.01°
γ	75.77 ± 0.02°
Cell volume	2016.2 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1052
Residual factor for significantly intense reflections	0.088
Weighted residual factors for significantly intense reflections	0.2599
Weighted residual factors for all reflections included in the refinement	0.2807
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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