Information card for entry 7111514

Structure parameters

• Formula: C48 H50 Fe
• Calculated formula: C48 H50 Fe
• SMILES: [Fe](c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Monomeric, two-coordinate Mn, Fe and Co(ii) complexes featuring 2,6-(2,4,6-trimethylphenyl)phenyl ligands
• Authors of publication: Kays (née Coombs), Deborah L.; Cowley, Andrew R.
• Journal of publication: Chemical Communications
• Year of publication: 2007
• Journal issue: 10
• Pages of publication: 1053 - 1055
• a: 10.4641 ± 0.0002 Å
• b: 38.4046 ± 0.0003 Å
• c: 19.1887 ± 0.0002 Å
• α: 90°
• β: 92.1247 ± 0.0003°
• γ: 90°
• Cell volume: 7706.05 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 3
• 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: 0.118
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections: 0.1005
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No