Information card for entry 7023172

Structure parameters

• Formula: C20 H15 Cl6 Nb O2
• Calculated formula: C20 H15 Cl6 Nb O2
• SMILES: C1(=C2C(=CC=C2)C(c2ccccc2)=[O][Nb](Cl)(Cl)(Cl)(Cl)O1)c1ccccc1.C(Cl)Cl
• Title of publication: Coordination complexes of NbX5 (X = F, Cl) with (N,O)- and (O,O)-donor ligands and the first X-ray characterization of a neutral NbF5 adduct.
• Authors of publication: Bortoluzzi, Marco; Marchetti, Fabio; Pampaloni, Guido; Pucino, Margherita; Zacchini, Stefano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 36
• Pages of publication: 13054 - 13064
• a: 17.275 ± 0.007 Å
• b: 10.339 ± 0.004 Å
• c: 25.146 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4491 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2228
• Weighted residual factors for all reflections included in the refinement: 0.2371
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No