Crystallography Open Database

Information card for entry 1516391

Preview

Coordinates	1516391.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H39 N5 O6
Calculated formula	C39 H39 N5 O6
SMILES	N(c1ccc(cc1)C(=O)Nc1nc(ccc1)C)(c1ccc(cc1)C(=O)Nc1nc(ccc1)C)c1ccc(cc1)C.O=C(O)CCCCC(=O)O
Title of publication	Triphenylamine-based receptors in selective recognition of dicarboxylic acids.
Authors of publication	Ghosh, Kumaresh; Masanta, Goutam; Fröhlich, Roland; Petsalakis, Ioannis D.; Theodorakopoulos, Giannoula
Journal of publication	The journal of physical chemistry. B
Year of publication	2009
Journal volume	113
Journal issue	22
Pages of publication	7800 - 7809
a	10.441 ± 0.001 Å
b	42.197 ± 0.001 Å
c	8.299 ± 0.001 Å
α	90°
β	111.46 ± 0.01°
γ	90°
Cell volume	3402.9 ± 0.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.1123
Residual factor for significantly intense reflections	0.0881
Weighted residual factors for significantly intense reflections	0.2317
Weighted residual factors for all reflections included in the refinement	0.2487
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1516391.cif
131580	2015-02-08	cif/ (antanas@koala.ibt.lt) Replacing typo ".." values with ".".	1516391.cif
114830	2014-05-29	cif/ Adding structures of 1516391 via cif-deposit CGI script.	1516391.cif