Information card for entry 7005634

Structure parameters

• Formula: C40 H30 B2 F8 Fe N14
• Calculated formula: C40 H30 B2 F8 Fe N14
• SMILES: [Fe]1234([n]5n(ccc5)c5[n]1c(n1[n]2ccc1)cc(c5)c1ccc(cc1)C#N)[n]1n(ccc1)c1[n]3c(n2[n]4ccc2)cc(c1)c1ccc(cc1)C#N.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].N#CC.N#CC
• Title of publication: Lattice-solvent controlled spin transitions in iron(II) complexes.
• Authors of publication: Rajadurai, Chandrasekar; Qu, Zhirong; Fuhr, Olaf; Gopalan, Balaji; Kruk, Robert; Ghafari, Mohammed; Ruben, Mario
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 32
• Pages of publication: 3531 - 3537
• a: 19.503 ± 0.004 Å
• b: 19.129 ± 0.004 Å
• c: 11.409 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4256.4 ± 1.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No