Information card for entry 4300824

Structure parameters

• Formula: C38 H42 B2 Cl4 Fe I2 N12
• Calculated formula: C38 H42 B2 Cl4 Fe I2 N12
• SMILES: [B]12(c3ccc(I)cc3)n3ccc(C)[n]3[Fe]34([n]5n1ccc5C)([n]1c(ccn21)C)[n]1c(ccn1[B](c1ccc(I)cc1)(n1ccc(C)[n]31)n1ccc(C)[n]41)C.C(Cl)Cl.C(Cl)Cl
• 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: 12.076 ± 0.0007 Å
• b: 14.6548 ± 0.0009 Å
• c: 12.792 ± 0.0008 Å
• α: 90°
• β: 93.569 ± 0.001°
• γ: 90°
• Cell volume: 2259.4 ± 0.2 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 7
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No