Information card for entry 4117009

Structure parameters

• Formula: C28 H48 N12 Nb2
• Calculated formula: C28 H48 N12 Nb2
• SMILES: C1CCN2CCCN3C2=[N]1[Nb]124[N]5CCCN6CCCN(C=56)[Nb]34([N]3CCCN4CCCN1C=34)[N]1CCCN3CCCN2C=13
• Title of publication: A New Type of Divalent Niobium Compound: The First Nb-Nb Triple Bond in a Tetragonal Lantern Environment
• Authors of publication: F. Albert Cotton; John H. Matonic; Carlos A. Murillo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 7889 - 7890
• a: 8.437 ± 0.001 Å
• b: 9.615 ± 0.002 Å
• c: 10.268 ± 0.001 Å
• α: 87.26 ± 0.03°
• β: 70.53 ± 0.005°
• γ: 80.77 ± 0.01°
• Cell volume: 775.1 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.0887
• Goodness-of-fit parameter for all reflections: 1.081
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No