Information card for entry 4329081

Structure parameters

• Formula: C41 H34 B2 F8 Fe N12 O5
• Calculated formula: C41 H34 B2 F8 Fe N12 O5
• SMILES: [Fe]1234([n]5n(c6[n]2c(n2[n]4ccc2)cc(c6)/C=C\c2ccc(N(=O)=O)cc2)ccc5)[n]2c(n4[n]3ccc4)cc(cc2n2[n]1ccc2)/C=C\c1ccc(N(=O)=O)cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O=C(C)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: 7.9954 ± 0.0013 Å
• b: 36.339 ± 0.006 Å
• c: 15.344 ± 0.003 Å
• α: 90°
• β: 98.374 ± 0.002°
• γ: 90°
• Cell volume: 4410.6 ± 1.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.2158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No