Crystallography Open Database

Information card for entry 7215477

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Structure parameters

Formula	C30 H49 N O7
Calculated formula	C30 H49 N O7
SMILES	O=C(O)Cc1c(CC)c(CC(=O)[O-])c(CC)c(CC(=O)O)c1CC.O.[NH2+](C1CCCCC1)C1CCCCC1
Title of publication	The role of secondary ammonium cations in controlling the conformation of C3-symmetric acid moieties and its implication for the design of supramolecular capsules
Authors of publication	Adalder, Tapas Kumar; Dastidar, Parthasarathi
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	4867
a	17.7425 ± 0.0009 Å
b	8.7392 ± 0.0005 Å
c	19.5395 ± 0.001 Å
α	90°
β	102.293 ± 0.002°
γ	90°
Cell volume	2960.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0508
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1168
Weighted residual factors for all reflections included in the refinement	0.1297
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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