Information card for entry 4329082

Structure parameters

• Formula: C41 H31 B2 F8 Fe N13 O2
• Calculated formula: C41 H31 B2 F8 Fe N13 O2
• SMILES: [Fe]1234([n]5c(n6[n]1ccc6)cc(/C=C/c1ccc(cc1)C#N)cc5n1[n]3ccc1)[n]1c(n3[n]2ccc3)cc(/C=C/c2ccc(C#N)cc2)cc1n1[n]4ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=N(=O)C
• Title of publication: Solid-State Ligand-Driven Light-Induced Spin Change at Ambient Temperatures in Bis(dipyrazolylstyrylpyridine)iron(II) Complexes
• Authors of publication: Kazuhiro Takahashi; Yuta Hasegawa; Ryota Sakamoto; Michihiro Nishikawa; Shoko Kume; Eiji Nishibori; Hiroshi Nishihara
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5188 - 5198
• a: 11.922 ± 0.0017 Å
• b: 12.889 ± 0.0019 Å
• c: 14.539 ± 0.002 Å
• α: 87.253 ± 0.006°
• β: 80.397 ± 0.005°
• γ: 70.184 ± 0.004°
• Cell volume: 2072.3 ± 0.5 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: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No