Information card for entry 4071040

Structure parameters

• Formula: C30 H28 B2 N2 Zr
• Calculated formula: C30 H28 B2 N2 Zr
• SMILES: [Zr]12345678(N9C=CC=CB9c9ccccc9)(N9C=CC=CB9c9ccccc9)([cH]9[cH]5[cH]4[cH]3[cH]29)[cH]2[cH]6[cH]7[cH]8[cH]12
• Title of publication: The Preparation and Crystal Structures of η1-Derivatives of 2-Phenyl-1,2-azaboratabenzene
• Authors of publication: Pan, Jun; Kampf, Jeff W.; Ashe III, Arthur J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 6
• Pages of publication: 1345
• a: 14.7537 ± 0.0016 Å
• b: 11.6042 ± 0.0012 Å
• c: 15.1993 ± 0.0017 Å
• α: 90°
• β: 108.281 ± 0.002°
• γ: 90°
• Cell volume: 2470.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.028
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No