Information card for entry 7056342

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 ų
• 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 Fobs: No