Crystallography Open Database

Information card for entry 7151908

7151907 << 7151908 >> 7151909

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Structure parameters

Formula	C50 H66 O6
Calculated formula	C50 H66 O6
SMILES	O(c1c2cc(cc1Cc1c(OC)c(cc(c1)C(C)(C)C)C(c1c(OC)c(cc(c1)C(C)(C)C)Cc1c(OC)c(cc(c1)C(C)(C)C)C2)C(=O)OC)C(C)(C)C)C
Title of publication	Bridge-substituted calix[4]arenes: syntheses, conformations and application.
Authors of publication	Fischer, Conrad; Gruber, Tobias; Seichter, Wilhelm; Weber, Edwin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2011
Journal volume	9
Journal issue	11
Pages of publication	4347 - 4352
a	12.6769 ± 0.0002 Å
b	12.8446 ± 0.0002 Å
c	14.6153 ± 0.0003 Å
α	91.343 ± 0.001°
β	94.061 ± 0.001°
γ	106.217 ± 0.001°
Cell volume	2277.06 ± 0.07 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 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	0.0525
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1108
Weighted residual factors for all reflections included in the refinement	0.1304
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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