Crystallography Open Database

Information card for entry 4118824

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Structure parameters

Formula	C43 H46 O10
Calculated formula	C43 H46 O10
SMILES	C1c2c(cc(Cc3c(cc(Cc4c(cc(Cc5c(cc(Cc6cc(c1cc6O)O)c(c5)OC)OC)c(c4)OC)OC)c(c3)OC)OC)c(c2)OC)OC
Title of publication	Incorporation of an A1/A2-Difunctionalized Pillar[5]arene into a Metal-Organic Framework
Authors of publication	Nathan L. Strutt; David Fairen-Jimenez; Julien Iehl; Marianne B. Lalonde; Randall Q. Snurr; Omar K. Farha; Joseph T. Hupp; J. Fraser Stoddart
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	17436 - 17439
a	21.273 ± 0.0003 Å
b	11.9713 ± 0.0002 Å
c	17.7886 ± 0.0002 Å
α	90°
β	99.588 ± 0.001°
γ	90°
Cell volume	4466.86 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.2009
Weighted residual factors for all reflections included in the refinement	0.2036
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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