Information card for entry 4068870

Structure parameters

• Formula: C18 H29 Cl2 N2 Nb O
• Calculated formula: C18 H29 Cl2 N2 Nb O
• SMILES: C1(=C(C)[Nb]231([N](CC[N]2(C)Cc1cc(cc(c1O3)C)C)(C)C)(Cl)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: 8.4994 ± 0.0006 Å
• b: 13.1489 ± 0.0009 Å
• c: 18.467 ± 0.0014 Å
• α: 90°
• β: 99.201 ± 0.009°
• γ: 90°
• Cell volume: 2037.3 ± 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: 0.0834
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No