Information card for entry 1502721

Structure parameters

• Formula: C4 H9 Li2 Mo N O9
• Calculated formula: C4 H9 Li2 Mo N O9
• SMILES: C1C(=O)O[Mo]2([NH]1CC(=O)O2)(=O)(=O)=O.[Li+].[Li+].O.O
• Title of publication: Synthesis and structure of a 3D porous network containing aromatic 1D chains of Li(6) rings: experimental and computational studies.
• Authors of publication: Deb, Dibakar; Giri, Santanab; Chattaraj, Pratim K.; Bhattacharjee, Manish
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2010
• Journal volume: 114
• Journal issue: 40
• Pages of publication: 10871 - 10877
• a: 13.0031 ± 0.0011 Å
• b: 14.4347 ± 0.0012 Å
• c: 5.1506 ± 0.0004 Å
• α: 90°
• β: 96.347 ± 0.002°
• γ: 90°
• Cell volume: 960.82 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No