Information card for entry 7005276

Structure parameters

• Common name: catena-(mu4-5-(pyrimidil)tetrazolate)-aquo-sodium(i)
• Chemical name: catena-(mu4-5-(pyrimidil)tetrazolate)-aquo-sodium(i)
• Formula: C5 H5 N6 Na O
• Calculated formula: C5 H5 N6 Na O
• SMILES: [Na+].[n-]1nnnc1c1ncccn1.O
• Title of publication: Synthesis, X-ray structures and luminescence properties of three multidimensional metal-organic frameworks incorporating the versatile 5-(pyrimidyl)tetrazolato bridging ligand.
• Authors of publication: Rodríguez-Diéguez, A; Salinas-Castillo, A; Galli, S.; Masciocchi, N.; M Gutiérrez-Zorrilla, J; Vitoria, P.; Colacio, E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 18
• Pages of publication: 1821 - 1828
• a: 6.252 ± 0.0008 Å
• b: 9.6115 ± 0.0012 Å
• c: 12.8642 ± 0.0016 Å
• α: 90°
• β: 103.816 ± 0.002°
• γ: 90°
• Cell volume: 750.66 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No