Crystallography Open Database

Information card for entry 7056344

Preview

Coordinates	7056344.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 Ba2 N28 O9
Calculated formula	C12 H26 Ba2 N28 O9
Title of publication	Complexes and salts of the nitrogen-rich triazole–tetrazole hybrid ligand with alkali and alkaline earth metal cations: experimental and theoretical findings
Authors of publication	Safin, Damir A.; Railliet, Antoine P.; Robeyns, Koen; Mitoraj, Mariusz P.; Kubisiak, Piotr; Sagan, Filip; Garcia, Yann
Journal of publication	New J. Chem.
Year of publication	2017
Journal volume	41
Journal issue	14
Pages of publication	6210 - 6218
a	6.57661 ± 0.00007 Å
b	10.74411 ± 0.00011 Å
c	22.3441 ± 0.0003 Å
α	90°
β	92.5542 ± 0.001°
γ	90°
Cell volume	1577.26 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0276
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0696
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.184
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7056344.cif
197840	2017-06-15	cif/ Adding structures of 7056339, 7056340, 7056341, 7056342, 7056343, 7056344 via cif-deposit CGI script.	7056344.cif