Information card for entry 7700489

Structure parameters

• Formula: C39 H31 Fe I2 N4 O7 S
• Calculated formula: C39 H31 Fe I2 N4 O7 S
• Title of publication: Abrupt spin crossover in iron(iii) complexes with aromatic anions.
• Authors of publication: Lazaro, Sharon E.; Alkaş, Adil; Lee, Seok J.; Telfer, Shane G.; Murray, Keith S.; Phonsri, Wasinee; Harding, Phimphaka; Harding, David J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 41
• Pages of publication: 15515 - 15520
• a: 12.7045 ± 0.0003 Å
• b: 14.1173 ± 0.0003 Å
• c: 20.3416 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3648.3 ± 0.3 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No