Information card for entry 4333783

Structure parameters

• Formula: C44 H39 B2 F8 Fe N13 O
• Calculated formula: C44 H39 B2 F8 Fe N13 O
• SMILES: c1ccn2c3cc(cc4[n]3[Fe]35([n]12)([n]1cccn41)[n]1cccn1c1cc(cc([n]31)n1ccc[n]51)/C=C/c1ccccc1)/C=C/c1ccccc1.C(#N)C.C(#N)C.C(#N)C.O.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Bis[(E)-2,6-bis(1H-pyrazol-1-yl)-4-styrylpyridine]iron(II) Complex: Relationship between Thermal Spin Crossover and Crystal Solvent
• Authors of publication: Yuta Hasegawa; Ryota Sakamoto; Kazuhiro Takahashi; Hiroshi Nishihara
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 1658 - 1665
• a: 9.9161 ± 0.0016 Å
• b: 13.769 ± 0.002 Å
• c: 18.134 ± 0.003 Å
• α: 83.954 ± 0.006°
• β: 80.63 ± 0.006°
• γ: 69.048 ± 0.005°
• Cell volume: 2278.4 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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 significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No