Crystallography Open Database

Information card for entry 7225835

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Structure parameters

Chemical name	4-(3,6-di-tert-butylcarbazol-9-yl)-N,N-bis(4-{[1,2,5]thiadiazolo[3,4-b]pyridin-6-yl}phenyl)aniline
Formula	C48 H40 N8 S2
Calculated formula	C48 H40 N8 S2
SMILES	s1nc2ncc(c3ccc(N(c4ccc(n5c6c(c7c5ccc(c7)C(C)(C)C)cc(cc6)C(C)(C)C)cc4)c4ccc(c5cc6c(nc5)nsn6)cc4)cc3)cc2n1
Title of publication	Funnel shaped molecules containing benzo/pyrido[1,2,5] thiadiazole functionalities as peripheral acceptors for organic photovoltaic applications
Authors of publication	Mahalingavelar, Paramasivam; Gupta, Akhil; Nanubolu, Jagadeesh Babu; Kotamarthi, Bhanuprakash; Bhosale, Sheshanath; Vaidya, Jayathirtha Rao
Journal of publication	RSC Adv.
Year of publication	2016
a	12.4586 ± 0.0009 Å
b	14.8169 ± 0.001 Å
c	15.6249 ± 0.0011 Å
α	110.37 ± 0.001°
β	99.772 ± 0.001°
γ	112.044 ± 0.001°
Cell volume	2351.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0913
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1928
Weighted residual factors for all reflections included in the refinement	0.2064
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7225835.cif
184262	2016-07-06	cif/ Adding structures of 7225835 via cif-deposit CGI script.	7225835.cif