Information card for entry 4347209

Structure parameters

• Formula: C45 H48 Br2 N4 Nb O
• Calculated formula: C45 H48 Br2 N4 Nb O
• SMILES: [Nb](=O)(Br)(Br)(=C1N(C=CN1c1c(cccc1C)C)c1c(cccc1C)C)=C1N(C=CN1c1c(cccc1C)C)c1c(cccc1C)C.c1(ccccc1)C
• Title of publication: Coordination Compounds of Niobium(IV) Oxide Dihalides Including the Synthesis and the Crystallographic Characterization of NHC Complexes.
• Authors of publication: Bortoluzzi, Marco; Ferretti, Eleonora; Marchetti, Fabio; Pampaloni, Guido; Pinzino, Calogero; Zacchini, Stefano
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 4173 - 4182
• a: 21.228 ± 0.003 Å
• b: 15.011 ± 0.002 Å
• c: 26.045 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8299 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1063
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2408
• Weighted residual factors for all reflections included in the refinement: 0.2651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No