Crystallography Open Database

Information card for entry 1504833

Preview

Coordinates	1504833.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H33 N3 O5
Calculated formula	C26 H33 N3 O5
SMILES	c1(ccccc1)N(CC(=O)[O-])CC(=O)[O-].c1(ccccc1)[C@@H]([NH3+])[C@@H](c1ccccc1)[NH3+].OCC
Title of publication	2D layered supramolecular host system derived from a 21-helical column, composed of 1,2-diphenylethylenediamine and N-phenyliminodiacetic acid.
Authors of publication	Imai, Yoshitane; Murata, Katuzo; Sato, Tomohiro; Kuroda, Reiko; Matsubara, Yoshio
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	17
Pages of publication	3821 - 3824
a	23.871 ± 0.002 Å
b	10.0306 ± 0.0009 Å
c	10.6407 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2547.8 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1584
Goodness-of-fit parameter for all reflections included in the refinement	1.157
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504833.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504833.cif
42401	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504831, 1504832, 1504833 via cif-deposit CGI script.	1504833.cif