Information card for entry 7008447

Structure parameters

• Formula: C27 H19 B N9 O3 Re
• Calculated formula: C27 H19 B N9 O3 Re
• SMILES: [BH]12n3ccc([n]3[Re](C#[O])(C#[O])(C#[O])([n]3c(ccn13)c1ccncc1)[n]1c(ccn21)c1ccncc1)c1ccncc1
• Title of publication: New bis-, tris- and tetrakis(pyrazolyl)borate ligands with 3-pyridyl and 4-pyridyl substituents: synthesis and coordination chemistry.
• Authors of publication: Adams, Harry; Batten, Stuart R.; Davies, Graham M.; Duriska, Martin B.; Jeffery, John C.; Jensen, Paul; Lu, Jinzhen; Motson, Graham R.; Coles, Simon J.; Hursthouse, Michael B.; Ward, Michael D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 11
• Pages of publication: 1910 - 1923
• a: 14.468 ± 0.002 Å
• b: 14.468 ± 0.002 Å
• c: 8.0751 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1463.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No