Crystallography Open Database

Information card for entry 1515005

Preview

Coordinates	1515005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H42 Cl3 N7 O7
Calculated formula	C43 H41 N7 O7
SMILES	O=C(Nc1c(C#Cc2nc(ccc2)C#Cc2cc(ccc2NC(=O)Nc2ccc(N(=O)=O)cc2)C(C)(C)C)cc(cc1)C(C)(C)C)Nc1ccc(N(=O)=O)cc1.O
Title of publication	Synthesis and optoelectronic properties of 2,6-bis(2-anilinoethynyl)pyridine scaffolds
Authors of publication	Engle, Jeffrey M.; Carroll, Calden N.; Johnson, Darren W.; Haley, Michael M.
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	4
Pages of publication	1105
a	9.5229 ± 0.0013 Å
b	39.529 ± 0.005 Å
c	11.6647 ± 0.0016 Å
α	90°
β	98.282 ± 0.003°
γ	90°
Cell volume	4345.2 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1361
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.1968
Weighted residual factors for all reflections included in the refinement	0.2255
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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.	1515005.cif
110837	2014-04-20	cif/ Adding structures of 1515005 via cif-deposit CGI script.	1515005.cif