Crystallography Open Database

Information card for entry 4027763

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Structure parameters

Formula	C50 H24 Cl4 N8 S4
Calculated formula	C50 H24 Cl4 N8 S4
SMILES	C1=CSC(=C2c3c(C(=C4SC=CS4)c4c2ccc(c4)C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccccc2)ccc(c3)C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccccc2)S1.C(Cl)Cl.C(Cl)Cl
Title of publication	Tuning the Electronic Properties of Nonplanar exTTF-Based Push-Pull Chromophores by Aryl Substitution
Authors of publication	Raúl García; M Ángeles Herranz; M Rosario Torres; Pierre-Antoine Bouit; Juan Luis Delgado; Joaquín Calbo; Pedro M. Viruela; Enrique Ortí; Nazario Martín
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10707 - 10717
a	33.413 ± 0.003 Å
b	9.4529 ± 0.0008 Å
c	15.755 ± 0.0013 Å
α	90°
β	104.835 ± 0.002°
γ	90°
Cell volume	4810.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1995
Residual factor for significantly intense reflections	0.0844
Weighted residual factors for significantly intense reflections	0.2614
Weighted residual factors for all reflections included in the refinement	0.3264
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027763.cif
178456	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027763.cif
81849	2013-04-17	cif/ Adding structures of 4027763 via cif-deposit CGI script.	4027763.cif