Information card for entry 7008448

Structure parameters

• Formula: C27 H20 B N9 O3.5 Re
• Calculated formula: C27 H19 B N9 O3.5 Re
• SMILES: O.[BH]12n3ccc(c4ccccn4)[n]3[Re](C#[O])(C#[O])(C#[O])([n]3c(ccn13)c1ccccn1)[n]1c(ccn21)c1ccccn1
• 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: 11.364 ± 0.003 Å
• b: 11.364 ± 0.003 Å
• c: 11.951 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1336.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No