Information card for entry 4502328

Structure parameters

• Formula: C70 H62 B2 F8 Fe N18 O6
• Calculated formula: C70 H62 B2 F8 Fe N18 O6
• SMILES: [B](F)(F)(F)[F-].C12(COCc3ccc(cc3)CN3C(=O)c4c5c(C3=O)cccc5ccc4)n3[n](ccc3)[Fe]34([n]5cccn15)([n]1cccn21)[n]1cccn1C(COCc1ccc(cc1)CN1C(=O)c2c5c(C1=O)cccc5ccc2)(n1ccc[n]31)n1ccc[n]41.C(#N)C.C(#N)C.[B](F)(F)(F)[F-].C(#N)C.C(#N)C
• Title of publication: Supramolecular Architectures of Metal Complexes Controlled by a Strong π···π Stacking, 1,8-Naphthalimide Functionalized Third Generation Tris(pyrazolyl)methane Ligand
• Authors of publication: Reger, Daniel L.; Sirianni, Eric; Horger, Jacob J.; Smith, Mark D.; Semeniuc, Radu F.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 386
• a: 29.4569 ± 0.0012 Å
• b: 9.4286 ± 0.0004 Å
• c: 26.0582 ± 0.0011 Å
• α: 90°
• β: 106.96 ± 0.001°
• γ: 90°
• Cell volume: 6922.6 ± 0.5 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0756
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No