Information card for entry 4329083

Structure parameters

• Formula: C38 H28 B2 F8 Fe N12 O5
• Calculated formula: C38 H28 B2 F8 Fe N12 O5
• SMILES: [Fe]1234([n]5n(ccc5)c5[n]1c(n1[n]2ccc1)cc(c5)/C=C/c1ccc(N(=O)=O)cc1)[n]1n(c2[n]4c(n4[n]3ccc4)cc(/C=C/c3ccc(N(=O)=O)cc3)c2)ccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O
• 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: 10.832 ± 0.006 Å
• b: 13.326 ± 0.007 Å
• c: 16.01 ± 0.009 Å
• α: 107.925 ± 0.006°
• β: 101.946 ± 0.005°
• γ: 104.959 ± 0.006°
• Cell volume: 2018.5 ± 1.9 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: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No