Crystallography Open Database

Information card for entry 1512247

Preview

Coordinates	1512247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H24 N4 O4 S6
Calculated formula	C44 H24 N4 O4 S6
SMILES	C1(c2ccccc2C(c2ccccc12)=C(C#Cc1c2c(c(C=C(C#N)C#N)s1)OCCO2)C#Cc1c2c(c(C=C(C#N)C#N)s1)OCCO2)=C1SC(=C(S1)SC)SC
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	8.242 ± 0.003 Å
b	15.973 ± 0.005 Å
c	16.047 ± 0.006 Å
α	107.42 ± 0.03°
β	99.24 ± 0.02°
γ	91.74 ± 0.02°
Cell volume	1982.6 ± 1.3 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	0.1697
Residual factor for significantly intense reflections	0.0807
Weighted residual factors for significantly intense reflections	0.2245
Weighted residual factors for all reflections included in the refinement	0.2618
Goodness-of-fit parameter for all reflections included in the refinement	0.805
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.	1512247.cif
88047	2013-08-28	cif/ Adding structures of 1512247 via cif-deposit CGI script.	1512247.cif