Information card for entry 7110268

Structure parameters

• Formula: C42 H24 Cl2 F10 Fe N14 O4 S2
• Calculated formula: C42 H22 Cl2 F10 Fe N14 O4 S2
• Title of publication: Enhancement of spin-crossover cooperativity mediated by lone pair-pi interactions and halogen bonding
• Authors of publication: Nassim Nassirini; Saeid Amani; Simon J. Teat; Olivier Roubeau; Patrick Gamez
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1003
• a: 9.084 ± 0.004 Å
• b: 10.766 ± 0.005 Å
• c: 12.658 ± 0.005 Å
• α: 96.115 ± 0.006°
• β: 103.282 ± 0.005°
• γ: 98.341 ± 0.005°
• Cell volume: 1179.4 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No