Information card for entry 7022936

Structure parameters

• Formula: C60 H60 Cl8 Fe N14 O8 Se2
• Calculated formula: C60 H60 Cl8 Fe N14 O8 Se2
• Title of publication: Influence of supramolecular bonding contacts on the spin crossover behaviour of iron(II) complexes from 2,2'-dipyridylamino/s-triazine ligands.
• Authors of publication: Wannarit, Nanthawat; Roubeau, Olivier; Youngme, Sujittra; Teat, Simon J.; Gamez, Patrick
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 19
• Pages of publication: 7120 - 7130
• a: 8.642 ± 0.002 Å
• b: 32.287 ± 0.006 Å
• c: 13.175 ± 0.002 Å
• α: 90°
• β: 111.243 ± 0.012°
• γ: 90°
• Cell volume: 3426.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No