Information card for entry 4300819

Structure parameters

• Formula: C30 H26 B2 Fe I2 N12
• Calculated formula: C30 H26 B2 Fe I2 N12
• SMILES: [B]12(c3ccc(cc3)I)n3ccc[n]3[Fe]34([n]5cccn5[B](c5ccc(cc5)I)(n5ccc[n]35)n3ccc[n]43)([n]3n1ccc3)[n]1n2ccc1
• Title of publication: Polymorphism in Fe[(p-IC6H4)B(3-Mepz)3]2 (pz = Pyrazolyl): Impact of Supramolecular Structure on an Iron(II) Electronic Spin-State Crossover
• Authors of publication: Daniel L. Reger; James R. Gardinier; Mark D. Smith; Ahmed M. Shahin; Gary J. Long; Leila Rebbouh; Fernande Grandjean
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1852 - 1866
• a: 18.025 ± 0.0009 Å
• b: 8.707 ± 0.0004 Å
• c: 20.7543 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3257.3 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No