Crystallography Open Database

Information card for entry 1555454

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Structure parameters

Formula	C62 H84 N8 O2 S2 Si4
Calculated formula	C62 H84 N8 O2 S2 Si4
SMILES	n1snc2c(c3c(c(c12)C#C[Si](C(C)C)(C(C)C)C(C)C)nc1C(=O)c2c(C(=O)c1n3)nc1c(c(c3c(c1C#C[Si](C(C)C)(C(C)C)C(C)C)nsn3)C#C[Si](C(C)C)(C(C)C)C(C)C)n2)C#C[Si](C(C)C)(C(C)C)C(C)C
Title of publication	Bisthiadiazole-Fused Tetraazapentacenequinone: An Air-Stable Solution-Processable n-Type Organic Semiconductor.
Authors of publication	Cortizo-Lacalle, Diego; Gozalvez, Cristian; Olano, Mikel; Sun, Xiangnan; Melle-Franco, Manuel; Hueso, Luis E.; Mateo-Alonso, Aurelio
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	23
Pages of publication	5902 - 5905
a	8.2413 ± 0.0004 Å
b	12.7682 ± 0.0006 Å
c	15.6926 ± 0.0006 Å
α	80.64 ± 0.003°
β	82.824 ± 0.003°
γ	75.922 ± 0.004°
Cell volume	1574.06 ± 0.13 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	0.982
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555454.cif
238705	2019-11-24	cif/ Adding structures of 1555454 via cif-deposit CGI script.	1555454.cif