Information card for entry 4333775

Structure parameters

• Formula: C41 H36 B2 F8 Fe N10 O
• Calculated formula: C41 H36 B2 F8 Fe N10 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.CC(=O)C.[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: 15.055 ± 0.003 Å
• b: 16.639 ± 0.004 Å
• c: 17.128 ± 0.004 Å
• α: 90°
• β: 99.7889 ± 0.001°
• γ: 90°
• Cell volume: 4228.1 ± 1.6 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 2 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 significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No