Information card for entry 4516891

Structure parameters

• Formula: C18 H21 B2 F8 Fe N7 S3
• Calculated formula: C18 H21 B2 F8 Fe N7 S3
• SMILES: [Fe]12345[N](CCN(CC[N]2=Cc2[n]3csc2)CC[N]5=Cc2[n]4csc2)=Cc2[n]1csc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Spin-State Patterning in an Iron(II) Tripodal Spin-Crossover Complex.
• Authors of publication: Li, Li; Neville, Suzanne M.; Craze, Alexander R.; Clegg, Jack K.; Sciortino, Natasha F.; Arachchige, Kasun S Athukorala; Mustonen, Outi; Marjo, Christopher E.; McRae, Christopher R.; Kepert, Cameron J.; Lindoy, Leonard F.; Aldrich-Wright, Janice R; Li, Feng
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: 3349 - 3353
• a: 12.392 ± 0.003 Å
• b: 17.872 ± 0.004 Å
• c: 12.651 ± 0.003 Å
• α: 90°
• β: 102.41 ± 0.03°
• γ: 90°
• Cell volume: 2736.3 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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 all reflections: 0.0842
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.2385
• Weighted residual factors for all reflections included in the refinement: 0.2441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.7108 Å
• Diffraction radiation type: silicondoublecrystalmonochromatedsynchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No