Crystallography Open Database

Information card for entry 1515001

Preview

Coordinates	1515001.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 N4 O6
Calculated formula	C32 H32 N4 O6
SMILES	N#CC(=C\C=C\c1ccc(cc1)C(=O)O)/C=C/C(=C/C=C/c1ccc(cc1)C(=O)O)C#N.O=CN(C)C.O=CN(C)C
Title of publication	Functionalizing molecular wires: a tunable class of α,ω-diphenyl-μ,ν-dicyano-oligoenes
Authors of publication	Meisner, Jeffrey S.; Sedbrook, Danielle F.; Krikorian, Markrete; Chen, Jun; Sattler, Aaron; Carnes, Matthew E.; Murray, Christopher B.; Steigerwald, Michael; Nuckolls, Colin
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	4
Pages of publication	1007
a	6.2483 ± 0.001 Å
b	7.152 ± 0.0011 Å
c	16.741 ± 0.003 Å
α	101.417 ± 0.002°
β	91.557 ± 0.003°
γ	92.041 ± 0.002°
Cell volume	732.4 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1291
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1515001.cif
110836	2014-04-20	cif/ Adding structures of 1514998, 1514999, 1515000, 1515001, 1515002, 1515003, 1515004 via cif-deposit CGI script.	1515001.cif