Crystallography Open Database

Information card for entry 1567024

Preview

Coordinates	1567024.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H16 Br2 N9
Calculated formula	C31 H16 Br2 N9
SMILES	Brc1c[n+](cc(Br)c1)CC.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N
Title of publication	Semiconductive 2D arrays of pancake-bonded oligomers of partially charged TCNQ radicals
Authors of publication	Molčanov, Krešimir; Milašinović, Valentina; Kojić-Prodić, Biserka; Maltar-Strmečki, Nadica; You, Jiangyang; Šantić, Ana; Kanižaj, Lidija; Stilinović, Vladimir; Fotović, Luka
Journal of publication	IUCrJ
Year of publication	2022
Journal volume	9
Journal issue	4
a	8.0361 ± 0.0003 Å
b	13.0398 ± 0.0003 Å
c	14.2071 ± 0.0004 Å
α	92.624 ± 0.002°
β	98.576 ± 0.002°
γ	104.767 ± 0.003°
Cell volume	1418 ± 0.08 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	0.0456
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	0.778
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275679 (current)	2022-05-28	cif/ Adding structures of 1567020, 1567021, 1567022, 1567023, 1567024, 1567025, 1567026, 1567027, 1567028, 1567029, 1567030, 1567031, 1567032, 1567033, 1567034, 1567035, 1567036, 1567037 via cif-deposit CGI script.	1567024.cif