Information card for entry 4068872

Structure parameters

• Formula: C30 H46 Cl4 N2 Nb O6
• Calculated formula: C30 H46 Cl4 N2 Nb O6
• SMILES: c1(c(cc(cc1C)C)C[NH+](CCOC)CCOC)O[Nb](Oc1c(cc(cc1C[NH+](CCOC)CCOC)C)C)(Cl)(Cl)(Cl)Cl
• Title of publication: Amine−Phenolate Ligands in Niobium Chemistry: π-Interactions Probed by an Ancillary Alkyne Ligand
• Authors of publication: Despagnet-Ayoub, Emmanuelle; Schigand, Sophie; Vendier, Laure; Etienne, Michel
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 2188
• a: 10.0385 ± 0.0011 Å
• b: 14.0506 ± 0.001 Å
• c: 12.7179 ± 0.0016 Å
• α: 90°
• β: 92.502 ± 0.014°
• γ: 90°
• Cell volume: 1792.1 ± 0.3 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0716
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No