Information card for entry 2239938

Structure parameters

• Chemical name: Dichlorido(4,10-dimethyl-1,4,7,10-tetraazabicyclo[5.5.2]tetradecane)chromium(III) hexafluoridophosphate
• Formula: C12 H26 Cl2 Cr F6 N4 P
• Calculated formula: C12 H26 Cl2 Cr F6 N4 P
• SMILES: [Cr]123(Cl)(Cl)[N]45CC[N]1(CC[N]2(CC[N]3(CC4)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: 8.2271 ± 0.001 Å
• b: 19.957 ± 0.002 Å
• c: 12.0474 ± 0.0017 Å
• α: 90°
• β: 96.374 ± 0.011°
• γ: 90°
• Cell volume: 1965.8 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes