Crystallography Open Database

Information card for entry 7227040

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Structure parameters

Formula	C34 H36 N4 O2 S2
Calculated formula	C34 H36 N4 O2 S2
SMILES	C1(=C2\C(=O)N(c3c2cc(cn3)c2cccs2)CCCCCC)\c2c(N(C1=O)CCCCCC)ncc(c2)c1cccs1
Title of publication	Structure-Property Relationship of Two Structural Isomers of Thiophene-Flanked Diazaisoindigo on Carrier-Transport Properties
Authors of publication	Ashizawa, Minoru; Hasegawa, Tsukasa; Kawauchi, Susumu; Masunaga, Hiroyasu; Hikima, Takaaki; Sato, Hiroyasu; Matsumoto, Hidetoshi
Journal of publication	RSC Adv.
Year of publication	2016
a	14.008 ± 0.00015 Å
b	5.00611 ± 0.00006 Å
c	21.3879 ± 0.0003 Å
α	90°
β	104.373 ± 0.0012°
γ	90°
Cell volume	1452.89 ± 0.03 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	7227040.cif
188353	2016-11-09	cif/ Adding structures of 7227038, 7227039, 7227040 via cif-deposit CGI script.	7227040.cif