Information card for entry 7052261

Structure parameters

• Formula: C33 H30 B Cl2 N6 Nb
• Calculated formula: C33 H30 B Cl2 N6 Nb
• SMILES: CC1=C(c2ccccc2)[Nb]231([n]1c(C)c4c(cccc4)n1[BH](n1c4c(c(C)[n]21)cccc4)n1c2c(c(C)[n]31)cccc2)(Cl)Cl
• Title of publication: Aromatic interactions in hydrotris(3-methylindazolyl)borate organoniobium complexes: control of an alkyne ligand orientation in the crystal
• Authors of publication: Pascal Oulié; Johannes Teichert; Laure Vendier; Céline Dablemont; Michel Etienne
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 679
• a: 11.1301 ± 0.0014 Å
• b: 19.875 ± 0.002 Å
• c: 16.4137 ± 0.0016 Å
• α: 90°
• β: 109.858 ± 0.01°
• γ: 90°
• Cell volume: 3415 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 0.877
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No