Information card for entry 7208405

Structure parameters

• Formula: C22 H40 Mo2 N4 O17
• Calculated formula: C22 H40 Mo2 N4 O17
• SMILES: C1(=O)C[N]23CC(=O)O[Mo]453([Mo]36([N](CC2)(CC(=O)O6)CC[N]3(CC(=O)O)CC(=O)O)(O4)(O5)=O)(=O)O1.C(C)[N+](CC)(CC)CC.O.O.O
• Title of publication: Countercation-directed chiral resolution of [Mo2O4(H2dtpa)]−, syntheses, crystal structures and CD spectra of (λ)-[NEt4][Mo2O4(H2dtpa)] and (δ)-Na[Mo2O4(H2dtpa)]
• Authors of publication: Li, Fengcai; Xu, Li
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 16
• Pages of publication: 5174
• a: 8.922 ± 0.004 Å
• b: 13.157 ± 0.006 Å
• c: 13.644 ± 0.006 Å
• α: 90°
• β: 92.214 ± 0.008°
• γ: 90°
• Cell volume: 1600.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No