Information card for entry 7036695

Structure parameters

• Chemical name: H2PIM
• Formula: C44.75 H39.49 Cl0.25 N2 O5.87 S
• Calculated formula: C44.746 H39.492 Cl0.254 N2 O5.873 S
• Title of publication: (19)F NMR study of ligand dynamics in carboxylate-bridged diiron(ii) complexes supported by a macrocyclic ligand.
• Authors of publication: Minier, Mikael A.; Lippard, Stephen J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 41
• Pages of publication: 18111 - 18121
• a: 11.961 ± 0.002 Å
• b: 14.415 ± 0.003 Å
• c: 42.946 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7405 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0827
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No