Crystallography Open Database

Information card for entry 1505759

Preview

Coordinates	1505759.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 N3 O2 S
Calculated formula	C44 H52 N6 O4 S2
SMILES	CCN(C(=O)c1cc(cc(n1)C(=O)N(CC)CC)c1ccc(s1)c1ccc(cc1)c1ccc(s1)c1cc(nc(c1)C(=O)N(CC)CC)C(=O)N(CC)CC)CC
Title of publication	Phenylthiophene-dipicolinic acid-based emitters with strong solution blue and solid state green emission.
Authors of publication	de Bettencourt-Dias, Ana; Poloukhtine, Andrei
Journal of publication	The journal of physical chemistry. B
Year of publication	2006
Journal volume	110
Journal issue	51
Pages of publication	25638 - 25645
a	15.224 ± 0.003 Å
b	8.9383 ± 0.0018 Å
c	17.234 ± 0.003 Å
α	90°
β	114.36 ± 0.03°
γ	90°
Cell volume	2136.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.1055
Residual factor for significantly intense reflections	0.0575
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1436
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	1505759.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505759.cif
47708	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505759 via cif-deposit CGI script.	1505759.cif