Information card for entry 4300002

Structure parameters

• Formula: C21 H29 Cl F6 Mn N5 P
• Calculated formula: C21 H29 Cl F6 Mn N5 P
• SMILES: [Mn]1234(Cl)[N]56CCC[N]1(C)CCC[N]2(Cc1[n]3c(ccc1)C5)Cc1[n]4c(C6)ccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and Properties of Iron(II) and Manganese(II) Complexes Derived from a Topologically Constrained Pentadentate Ligand
• Authors of publication: Simon Collinson; Nathaniel W. Alcock; Ahasuya Raghunathan; Pawan K. Kahol; Daryle H. Busch
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 757 - 764
• a: 7.745 ± 0.002 Å
• b: 22.786 ± 0.004 Å
• c: 14.639 ± 0.004 Å
• α: 90°
• β: 105.074 ± 0.01°
• γ: 90°
• Cell volume: 2494.6 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0844
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections: 0.1515
• Weighted residual factors for significantly intense reflections: 0.1337
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No