Crystallography Open Database

Information card for entry 7227038

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Structure parameters

Formula	C26 H30 Br2 N4 O2
Calculated formula	C26 H30 Br2 N4 O2
SMILES	C1(=O)C(=C2\C(=O)N(c3c2ccc(n3)Br)CCCCCC)\c2c(N1CCCCCC)nc(cc2)Br
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	4.6432 ± 0.00008 Å
b	34.6471 ± 0.0006 Å
c	7.77338 ± 0.00014 Å
α	90°
β	93.4634 ± 0.0009°
γ	90°
Cell volume	1248.25 ± 0.04 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.146
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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.	7227038.cif
188353	2016-11-09	cif/ Adding structures of 7227038, 7227039, 7227040 via cif-deposit CGI script.	7227038.cif