Crystallography Open Database

Information card for entry 4022574

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Structure parameters

Formula	C40 H60 Cl N5 O7
Calculated formula	C40 H60 Cl N5 O7
SMILES	[Cl-].O1CCN2CCOCCOCCN(CCOCC1)Cc1cc(NC(=O)c3cc(C(=O)Nc4cc(C2)ccc4)cc(c3)C(C)(C)C)ccc1.OC.[NH3+]C
Title of publication	Molecular Recognition of Alkylammonium Contact Ion-Pairs Using a Ditopic Receptor
Authors of publication	Joseph M. Mahoney; John P. Davis; Alicia M. Beatty; Bradley D. Smith
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	9819 - 9820
a	17.849 ± 0.0006 Å
b	15.2803 ± 0.0005 Å
c	16.9591 ± 0.0006 Å
α	90°
β	117.337 ± 0.001°
γ	90°
Cell volume	4108.8 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1489
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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