Information card for entry 2219400

Structure parameters

• Chemical name: Tetrakis(1,3,4,6,7,8-hexahydro-2<i>H</i>-pyrimido[1,2-<i>a</i>]pyrimidin-9-ido- κ^2^<i>N</i>^1^,<i>N</i>^9^)niobium(V) hexafluoridophosphate
• Formula: C28 H48 F6 N12 Nb P
• Calculated formula: C28 H48 F6 N12 Nb P
• SMILES: C1CCN2CCCN3C2=[N]1[Nb]1243([N]3=C5N1CCCN5CCC3)([N]1CCCN3CCCN2C=13)[N]1=C2N4CCCN2CCC1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tetrakis(1,3,4,6,7,8-hexahydro-2<i>H</i>-pyrimido[1,2-<i>a</i>]pyrimidin-9-ido-κ^2^<i>N</i>^1^,<i>N</i>^9^)niobium(V) hexafluoridophosphate
• Authors of publication: Cotton, F. Albert; Murillo, Carlos A.; Poplaukhin, Pavel V.; Bhuvanesh, Nattamai; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: m1197
• a: 13.531 ± 0.006 Å
• b: 13.531 ± 0.006 Å
• c: 9.159 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1676.9 ± 1.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 6
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes