Crystallography Open Database

Information card for entry 1514998

Preview

Coordinates	1514998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H32 Cl2 N2
Calculated formula	C37 H32 Cl2 N2
SMILES	N#C/C(=C\C=C\C=C\C=C\C=C\c1ccccc1)/C=C/C(=C/C=C/C=C/C=C/C=C/c1ccccc1)/C#N.ClCCl
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	28.982 ± 0.006 Å
b	11.074 ± 0.002 Å
c	9.7067 ± 0.0019 Å
α	90°
β	101.66 ± 0.003°
γ	90°
Cell volume	3051 ± 1 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2865
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.1341
Weighted residual factors for all reflections included in the refinement	0.1812
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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.	1514998.cif
110836	2014-04-20	cif/ Adding structures of 1514998, 1514999, 1515000, 1515001, 1515002, 1515003, 1515004 via cif-deposit CGI script.	1514998.cif