Information card for entry 2239939

Structure parameters

• Chemical name: Dichlorido(4,11-dimethyl-1,4,8,11-tetraazabicyclo[6.6.2]hexadecane)chromium(III) hexafluorophosphate
• Formula: C14 H30 Cl2 Cr F6 N4 P
• Calculated formula: C14 H30 Cl2 Cr F6 N4 P
• SMILES: [Cr]123(Cl)(Cl)[N]45CC[N]1(CCC[N]2(CC[N]3(CCC4)C)CC5)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Crystal structures of two cross-bridged chromium(III) tetraazamacrocycles
• Authors of publication: Prior, Timothy J.; Maples, Danny L.; Maples, Randall D.; Hoffert, Wesley A.; Parsell, Trenton H.; Silversides, Jon D.; Archibald, Stephen J.; Hubin, Timothy J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: 148 - 152
• a: 13.6801 ± 0.0019 Å
• b: 12.437 ± 0.002 Å
• c: 12.3864 ± 0.0017 Å
• α: 90°
• β: 102.028 ± 0.011°
• γ: 90°
• Cell volume: 2061.1 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1019
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.784
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes