Information card for entry 7055281

Structure parameters

• Formula: C26 H20 Fe N14 S2
• Calculated formula: C26 H20 Fe N14 S2
• SMILES: C(=N[Fe]12([n]3ccccc3c3[n]1nc(c1ccccn1)n3N)(N=C=S)[n]1ccccc1c1[n]2nc(c2ncccc2)n1N)=S
• Title of publication: Structural and spectroscopic characterisation of the spin crossover in [Fe(abpt)2(NCS)2] polymorph A
• Authors of publication: Mason, Helen E.; Li, Wei; Carpenter, Michael A.; Hamilton, Michelle L.; Howard, Judith A. K.; Sparkes, Hazel A.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 3
• Pages of publication: 2466
• a: 8.5367 ± 0.0004 Å
• b: 10.2206 ± 0.0005 Å
• c: 16.4268 ± 0.0008 Å
• α: 90°
• β: 93.899 ± 0.001°
• γ: 90°
• Cell volume: 1429.92 ± 0.12 ų
• Cell temperature: 270 K
• Ambient diffraction temperature: 270 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No