Crystallography Open Database

Information card for entry 4504142

Preview

Coordinates	4504142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H39 N O4
Calculated formula	C33 H37 N O4
SMILES	O[C@H]([C@H]([NH3+])c1ccccc1)c1ccccc1.O[C@@H](c1ccc(cc1)CC)C.O=C([O-])c1ccc(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	13.746 ± 0.002 Å
b	6.088 ± 0.0006 Å
c	34.185 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2860.8 ± 0.7 Å³
Cell temperature	296.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.219
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4504142.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504142.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.	4504142.cif