Crystallography Open Database

Information card for entry 7062129

Preview

Coordinates	7062129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H15 N5
Calculated formula	C19 H15 N5
SMILES	n1c(c2n(c3ccccc3n2)C)c(/N=N/c2ccccc2)ccc1
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	8.0886 ± 0.0002 Å
b	14.0373 ± 0.0004 Å
c	13.5453 ± 0.0004 Å
α	90°
β	96.285 ± 0.002°
γ	90°
Cell volume	1528.72 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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.	7062129.cif
279715	2022-12-06	cif/ Adding structures of 7062127, 7062128, 7062129, 7062130, 7062131, 7062132, 7062133 via cif-deposit CGI script.	7062129.cif