Crystallography Open Database

Information card for entry 1512246

Preview

Coordinates	1512246.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H25.22 N4 O0.61 S4
Calculated formula	C44 H24 N4 O0.61 S4
SMILES	N#CC(=Cc1ccc(cc1)C#CC(=C1c2ccccc2C(=C2SC(=C(S2)SC)SC)c2c1cccc2)C#Cc1ccc(cc1)C=C(C#N)C#N)C#N.O
Title of publication	Efficient Light Harvesters Based on the 10-(1,3-Dithiol-2-ylidene)anthracene Core
Authors of publication	Bouit, Pierre-Antoine; Infantes, Lourdes; Calbo, Joaquín; Viruela, Rafael; Ortí, Enrique; Delgado, Juan Luis; Martín, Nazario
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	16
Pages of publication	4166
a	8.311 ± 0.0011 Å
b	14.637 ± 0.002 Å
c	17.184 ± 0.003 Å
α	110.499 ± 0.009°
β	97.04 ± 0.01°
γ	101.78 ± 0.009°
Cell volume	1873.4 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0883
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1319
Goodness-of-fit parameter for all reflections included in the refinement	0.934
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.	1512246.cif
88046	2013-08-28	cif/ Adding structures of 1512246 via cif-deposit CGI script.	1512246.cif