Information card for entry 4322905

Structure parameters

• Chemical name: Exo-6,13-diamino-6,13-dimethyl-1,4,8,11-tetraazatetradecane iron bis(hexafluorophosphate)
• Formula: C12 H32 F12 Fe N6 O P2
• Calculated formula: C12 H32 F12 Fe N6 O P2
• SMILES: [Fe]12345[NH]6CC([NH2]4)(C[NH]1CC[NH]2CC([NH2]5)(C[NH]3CC6)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Preparation, Structure, and Electronic Properties of a Low-Spin Iron(II) Hexaamine Compound
• Authors of publication: Heidi Börzel; Peter Comba; Hans Pritzkow; Achim F. Sickmüller
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 3853 - 3857
• a: 9.547 ± 0.008 Å
• b: 14.631 ± 0.013 Å
• c: 16.909 ± 0.015 Å
• α: 90°
• β: 98.92 ± 0.07°
• γ: 90°
• Cell volume: 2333 ± 4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0668
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.0961
• Goodness-of-fit parameter for all reflections: 1.031
• Goodness-of-fit parameter for significantly intense reflections: 1.071
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No