Crystallography Open Database

Information card for entry 7051637

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Structure parameters

Formula	C62 H72 N4 O8
Calculated formula	C62 H72 N4 O8
SMILES	O(c1c2Cc3cc(NC(=O)NC(=O)c4ccccc4)cc(Cc4cccc(Cc5cc(NC(=O)NC(=O)c6ccccc6)cc(Cc1ccc2)c5OCCCCCC)c4OCCC)c3OCCCCCC)CCC
Title of publication	Anion recognition by diureido-calix[4]arenes in the 1,3-alternate conformation
Authors of publication	Cuřínová, Petra; Stibor, Ivan; Budka, Jan; Sýkora, Jan; Lang, Kamil; Lhoták, Pavel
Journal of publication	New Journal of Chemistry
Year of publication	2009
Journal volume	33
Journal issue	3
Pages of publication	612
a	11.2715 ± 0.0009 Å
b	19.383 ± 0.0007 Å
c	25.9182 ± 0.0018 Å
α	90°
β	99.967 ± 0.006°
γ	90°
Cell volume	5577 ± 0.6 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
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	0.1658
Residual factor for significantly intense reflections	0.0825
Weighted residual factors for all reflections	0.1197
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0822
Goodness-of-fit parameter for all reflections included in the refinement	1.1561
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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