Crystallography Open Database

Information card for entry 4504139

Preview

Coordinates	4504139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H39 N O4
Calculated formula	C33 H39 N O4
SMILES	O=C([O-])c1ccc(C)cc1.O[C@@H](c1ccccc1)[C@H]([NH3+])c1ccccc1.C(c1ccc([C@H](O)C)cc1)CC
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	13.72 ± 0.02 Å
b	5.605 ± 0.007 Å
c	18.35 ± 0.03 Å
α	90 ± 0.01°
β	105.995 ± 0.012°
γ	90 ± 0.01°
Cell volume	1356 ± 3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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 all reflections	0.2617
Residual factor for significantly intense reflections	0.1483
Weighted residual factors for significantly intense reflections	0.3367
Weighted residual factors for all reflections included in the refinement	0.4386
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179576 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/41.	4504139.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504139.cif
44934	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504133, 4504134, 4504135, 4504136, 4504137, 4504138, 4504139, 4504140, 4504141, 4504142, 4504143, 4504144, 4504145, 4504146, 4504147, 4504148, 4504149 via cif-deposit CGI script.	4504139.cif