Crystallography Open Database

Information card for entry 4504135

Preview

Coordinates	4504135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H37 N O4
Calculated formula	C32 H35 N O4
SMILES	[O-]C(=O)c1ccccc1.O[C@@H](c1ccc(CCC)cc1)C.O[C@@H](c1ccccc1)[C@H]([NH3+])c1ccccc1
Title of publication	Role of the Relative Molecular Length of the Components in Ternary Inclusion Crystals in the Chiral Recognition and Assembly of Supramolecular Helical Architectures
Authors of publication	Kodama, Koichi; Kobayashi, Yuka; Saigo, Kazuhiko
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	5
Pages of publication	935
a	13.92 ± 0.02 Å
b	5.883 ± 0.007 Å
c	17.85 ± 0.02 Å
α	90°
β	107.98 ± 0.02°
γ	90°
Cell volume	1390 ± 3 Å³
Cell temperature	123.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.052
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	0.735
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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