Information card for entry 7019800

Structure parameters

• Formula: C60 H94 N40 Na4 O49 V4
• Calculated formula: C60 H60 N40 Na4 O48 V4
• SMILES: [V]1(O[V](=O)([O-])O[V](O[V](O1)([O-])=O)([O-])=O)([O-])=O.[Na+].[Na+].O=C1N2CN3C4N5C(=O)N6C4N(C3=O)CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN1C1N(C(=O)N(C5)C21)CN1C(=O)N(C9C%101)CN1C(=O)N(C7C81)CN1C(=O)N(C3C41)C6.O.O.O.O.O.O.O.O.O.[Na+].[Na+].O=C1N2CN3C4N5C(=O)N6C4N(C3=O)CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN1C1N(C(=O)N(C5)C21)CN1C(=O)N(C9C%101)CN1C(=O)N(C7C81)CN1C(=O)N(C3C41)C6.O.O.O.O.O.O.O
• Title of publication: New types of hybrid solids of tetravanadate polyanions and cucurbituril.
• Authors of publication: Han, Li-Wei; Lin, Jing-Xiang; Lü, Jian; Cao, Rong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 33
• Pages of publication: 10080 - 10084
• a: 14.945 ± 0.003 Å
• b: 18.956 ± 0.003 Å
• c: 19.344 ± 0.004 Å
• α: 90°
• β: 108.933 ± 0.011°
• γ: 90°
• Cell volume: 5183.6 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.2039
• Residual factor for significantly intense reflections: 0.1563
• Weighted residual factors for significantly intense reflections: 0.3542
• Weighted residual factors for all reflections included in the refinement: 0.3888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No