Crystallography Open Database

Information card for entry 7062130

Preview

Coordinates	7062130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 N5
Calculated formula	C18 H13 N5
SMILES	[nH]1c2ccccc2nc1c1nccc(/N=N/c2ccccc2)c1
Title of publication	Pyridyl-benzimidazole derivatives decorated with phenylazo substituents and their low-spin iron(ii) complexes: a study of the synthesis, structure and photoisomerization
Authors of publication	Orvoš, Jakub; Fischer, Róbert; Brachňaková, Barbora; Pavlik, Ján; Moncoľ, Ján; Šagátová, Alexandra; Fronc, Marek; Kožíšek, Jozef; Routaboul, Lucie; Bousseksou, Azzedine; Šalitroš, Ivan
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	3
Pages of publication	1488 - 1497
a	10.1146 ± 0.0005 Å
b	11.3094 ± 0.0005 Å
c	15.8785 ± 0.0007 Å
α	89.644 ± 0.004°
β	73.862 ± 0.004°
γ	74.458 ± 0.004°
Cell volume	1676.39 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0957
Goodness-of-fit parameter for all reflections included in the refinement	0.922
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
281543 (current)	2023-03-04	cif/ Updating files of 7062127, 7062128, 7062129, 7062130, 7062131, 7062132, 7062133 Original log message: Adding full bibliography for 7062127--7062133.cif.	7062130.cif
279715	2022-12-06	cif/ Adding structures of 7062127, 7062128, 7062129, 7062130, 7062131, 7062132, 7062133 via cif-deposit CGI script.	7062130.cif