Information card for entry 7008440

Structure parameters

• Common name: 3pypz
• Formula: C8 H7 N3
• Calculated formula: C8 H7 N3
• SMILES: c1(cnccc1)c1n[nH]cc1
• 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: 21.853 ± 0.004 Å
• b: 8.4566 ± 0.0017 Å
• c: 3.827 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 707.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1035
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No