Crystallography Open Database

Information card for entry 1567027

Preview

Coordinates	1567027.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H22 Br2 I N10
Calculated formula	C36 H22 Br2 I N10
SMILES	[I-].Brc1c[n+](ccc1)C.Brc1c[n+](ccc1)C.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	7.5693 ± 0.0003 Å
b	13.03 ± 0.0003 Å
c	18.5239 ± 0.0005 Å
α	105.159 ± 0.002°
β	90.971 ± 0.003°
γ	98.382 ± 0.003°
Cell volume	1741.66 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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.	1567027.cif