Crystallography Open Database

Information card for entry 4022240

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Structure parameters

Formula	C68 H80 N6 O12
Calculated formula	C68 H74 N6 O12
SMILES	c1(cc(cc(c1)c1cc(c(c(c1)CCC)O)C(=O)Nc1nc(ccc1)C)c1cc(c(c(c1)CCC)O)C(=O)Nc1nc(ccc1)C)c1cc(c(c(c1)CCC)O)C(=O)Nc1nc(ccc1)C.C(CC(=O)O)(CC(=O)O)(CC(=O)O)C.CCCCCC
Title of publication	Dual Binding Mode of Methylmethanetriacetic Acid to Tripodal Amidopyridine Receptors
Authors of publication	Pablo Ballester; Magdalena Capó; Antoni Costa; Pere M. Deyà; Rosa Gomila; Andreas Decken; Ghislain Deslongchamps
Journal of publication	Journal of Organic Chemistry
Year of publication	2002
Journal volume	67
Pages of publication	8832 - 8841
a	24.198 ± 0.006 Å
b	21.102 ± 0.005 Å
c	27.71 ± 0.004 Å
α	90°
β	105.591 ± 0.008°
γ	90°
Cell volume	13628.8 ± 5.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.3098
Residual factor for significantly intense reflections	0.1151
Weighted residual factors for all reflections	0.3869
Weighted residual factors for significantly intense reflections	0.2732
Goodness-of-fit parameter for all reflections	0.916
Goodness-of-fit parameter for significantly intense reflections	1.448
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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