Information card for entry 7050054

Structure parameters

• Formula: C62 H58 N24 O4
• Calculated formula: C62 H58 N24 O4
• Title of publication: Multitopic third generation tris(pyrazolyl)methane ligands built on alkyne structural scaffolding: first preparation of mixed tris(pyrazolyl)methane/tris(pyrazolyl)borate ligands
• Authors of publication: Daniel L. Reger; James R. Gardinier; Selma Bakbak; Radu F. Semeniuc; Uwe H. F. Bunz; Mark D. Smith
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 8
• Pages of publication: 1035
• a: 8.1473 ± 0.0005 Å
• b: 34.148 ± 0.002 Å
• c: 11.3257 ± 0.0007 Å
• α: 90°
• β: 109.185 ± 0.001°
• γ: 90°
• Cell volume: 2976 ± 0.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• 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: 0.0815
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No