Information card for entry 7109465

Structure parameters

• Formula: C28 H25 Cl2 Fe N15 O8
• Calculated formula: C28 H25 Cl2 Fe N15 O8
• SMILES: [Fe]1234([n]5c(nc(nc5c5[n]1c(ccc5)c1[n]2cccc1)N)N)[n]1c(nc(nc1c1[n]3c(ccc1)c1[n]4cccc1)N)N.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Spin state modulation of iron spin crossover complexes via hydrogen-bonding self-assembly
• Authors of publication: Michael C. Young; Erica Liew; Jonathan Ashby; Kelsi E. McCoy; Richard J. Hooley
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 6331
• a: 21.4191 ± 0.0008 Å
• b: 10.8147 ± 0.0004 Å
• c: 15.1758 ± 0.0006 Å
• α: 90°
• β: 108.398 ± 0.001°
• γ: 90°
• Cell volume: 3335.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No