Information card for entry 7050055

Structure parameters

• Formula: C62 H60 B2 Cl8 Fe N24 O2
• Calculated formula: C60 H56 B2 Cl4 Fe N24 O2
• SMILES: [B]12(c3ccc(cc3)C#CCOCC(n3cccn3)(n3cccn3)n3cccn3)n3ccc[n]3[Fe]34([n]5n1ccc5)([n]1cccn1[B](c1ccc(cc1)C#CCOCC(n1cccn1)(n1cccn1)n1cccn1)(n1ccc[n]31)n1ccc[n]41)[n]1n2ccc1.C(Cl)Cl.C(Cl)Cl
• 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: 8.5941 ± 0.0004 Å
• b: 13.4373 ± 0.0007 Å
• c: 16.3188 ± 0.0008 Å
• α: 103.953 ± 0.001°
• β: 98.33 ± 0.001°
• γ: 106.999 ± 0.001°
• Cell volume: 1701.27 ± 0.15 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.2133
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No