Crystallography Open Database

Information card for entry 7050166

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Structure parameters

Formula	C46 H42 N2 O6
Calculated formula	C46 H42 N2 O6
SMILES	O(c1c2Cc3c(O)c(Cc4c(OCC(=O)Nc5ccc(cc5)C)c(Cc5c(O)c(Cc1ccc2)ccc5)ccc4)ccc3)CC(=O)Nc1ccc(cc1)C
Title of publication	(Thia)calix[4]arene‒porphyrin conjugates: novel receptors for fullerene complexation with C70 over C60 selectivity
Authors of publication	Miroslav Dudič; Pavel Lhoták; Ivan Stibor; Hana Petříčková; Kamil Lang
Journal of publication	New J. Chem.
Year of publication	2004
Journal volume	28
Journal issue	1
Pages of publication	85 - 90
a	15.3648 ± 0.0013 Å
b	14.4941 ± 0.0014 Å
c	16.7893 ± 0.0011 Å
α	90.013 ± 0.006°
β	91.015 ± 0.006°
γ	89.99 ± 0.007°
Cell volume	3738.4 ± 0.5 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	0.2382
Residual factor for significantly intense reflections	0.0953
Weighted residual factors for all reflections	0.1347
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0814
Goodness-of-fit parameter for all reflections included in the refinement	1.1779
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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