Crystallography Open Database

Information card for entry 1504517

Preview

Coordinates	1504517.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H44 N2 O5
Calculated formula	C42 H44 N2 O5
SMILES	c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].c1(ccccc1)[C@@H]([NH3+])[C@@H](c1ccccc1)[NH3+].c1(c(ccc2ccccc12)C(=O)[O-])c1c(ccc2ccccc12)C(=O)[O-].c1(ccccc1)[C@H]([NH3+])[C@H](c1ccccc1)[NH3+].OCCCCCC.OCCCCCC
Title of publication	Tuning mechanism in a two-component columnar host system composed of 1,2-diphenylethylenediamine and 1,1'-binaphthyl-2,2'-dicarboxylic acid.
Authors of publication	Imai, Yoshitane; Kawaguchi, Kakuhiro; Murata, Katuzo; Sato, Tomohiro; Kuroda, Reiko; Matsubara, Yoshio
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	3
Pages of publication	469 - 471
a	10.468 ± 0.001 Å
b	10.849 ± 0.001 Å
c	29.562 ± 0.003 Å
α	90°
β	95.784 ± 0.002°
γ	90°
Cell volume	3340.2 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1319
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.1808
Goodness-of-fit parameter for all reflections included in the refinement	1.165
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1504517.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504517.cif
42133	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504517, 1504518 via cif-deposit CGI script.	1504517.cif