Crystallography Open Database

Information card for entry 7056342

Preview

Coordinates	7056342.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H20 Ca N14 O8
Calculated formula	C6 H20 Ca N14 O8
SMILES	c1n(cnn1)c1[n-]nnn1.[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].c1nncn1c1[n-]nnn1
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	21.5345 ± 0.0006 Å
b	6.5665 ± 0.0001 Å
c	15.7124 ± 0.0004 Å
α	90°
β	123.301 ± 0.002°
γ	90°
Cell volume	1857 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.029
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0693
Weighted residual factors for all reflections included in the refinement	0.0706
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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)	7056342.cif
197840	2017-06-15	cif/ Adding structures of 7056339, 7056340, 7056341, 7056342, 7056343, 7056344 via cif-deposit CGI script.	7056342.cif