Information card for entry 4068869

Structure parameters

• Formula: C22 H28 Cl N2 Nb O2
• Calculated formula: C22 H28 Cl N2 Nb O2
• SMILES: [C]1(#[C](C)[Nb]2341([N](CC[N]2(C)C)(Cc1c(cccc1)O3)Cc1c(cccc1)O4)Cl)C
• 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: 10.711 ± 0.002 Å
• b: 20.301 ± 0.004 Å
• c: 10.963 ± 0.002 Å
• α: 90°
• β: 91.88 ± 0.03°
• γ: 90°
• Cell volume: 2382.6 ± 0.8 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No