Crystallography Open Database

Information card for entry 7126827

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Coordinates	7126827.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DCDNF
Formula	C15 H4 N4 O5
Calculated formula	C15 H4 N4 O5
SMILES	O=C1c2cc(cc(N(=O)=O)c2c2c(N(=O)=O)cc(cc12)C#N)C#N
Title of publication	Nitroaromatics as n-type organic semiconductors for field effect transistors.
Authors of publication	Niazi, Muhammad Rizwan; Hamzehpoor, Ehsan; Ghamari, Pegah; Perepichka, Igor F.; Perepichka, Dmitrii F.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	47
Pages of publication	6432 - 6435
a	7.8806 ± 0.0003 Å
b	8.6623 ± 0.0003 Å
c	19.524 ± 0.0007 Å
α	90°
β	95.543 ± 0.001°
γ	90°
Cell volume	1326.56 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
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	0.0334
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0879
Weighted residual factors for all reflections included in the refinement	0.0881
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253761 (current)	2020-07-04	cif/ Adding structures of 7126827 via cif-deposit CGI script.	7126827.cif