Crystallography Open Database

Information card for entry 4022241

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Structure parameters

Formula	C69 H79 Cl3 N6 O9
Calculated formula	C69 H76 Cl3 N6 O9
SMILES	c1(cc(cc(c1)c1cc(cc(c1)CCC)C(=O)Nc1nc(ccc1)C)c1cc(cc(c1)CCC)C(=O)Nc1nc(ccc1)C)c1cc(cc(c1)CCC)C(=O)Nc1nc(ccc1)C.C(CC(=O)O)(CC(=O)O)(CC(=O)O)C.C(Cl)(Cl)Cl.CC1CCCC1
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	15.531 ± 0.001 Å
b	15.894 ± 0.001 Å
c	16.488 ± 0.001 Å
α	66.36 ± 0.02°
β	69.16 ± 0.02°
γ	67.34 ± 0.02°
Cell volume	3341.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2945
Residual factor for significantly intense reflections	0.1194
Weighted residual factors for all reflections	0.4007
Weighted residual factors for significantly intense reflections	0.2788
Goodness-of-fit parameter for all reflections	1.018
Goodness-of-fit parameter for significantly intense reflections	1.232
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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