Information card for entry 7038842

Structure parameters

• Common name: tris(dmp-BIAN)Ga tri-PF6
• Chemical name: tri(N,N'-bis(3,5-dimethylphenylimino)acenaphthenequinone) gallium tri(hexafluorophosphate)
• Formula: C88 H78 F18 Ga N8 P3
• Calculated formula: C88 H78 F18 Ga N8 P3
• SMILES: C12C(c3cccc4cccc1c34)=[N](c1cc(cc(c1)C)C)[Ga]13([N](=C4C(c5cccc6cccc4c56)=[N]3c3cc(cc(c3)C)C)c3cc(cc(c3)C)C)([N]=2c2cc(cc(c2)C)C)[N](=C2C(c3cccc4cccc2c34)=[N]1c1cc(cc(c1)C)C)c1cc(cc(c1)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].C(#N)C.C(#N)C
• Title of publication: Voltage clustering in redox-active ligand complexes: mitigating electronic communication through choice of metal ion.
• Authors of publication: Zarkesh, Ryan A.; Ichimura, Andrew S.; Monson, Todd C.; Tomson, Neil C.; Anstey, Mitchell R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 24
• Pages of publication: 9962 - 9969
• a: 16.614 ± 0.0002 Å
• b: 21.1569 ± 0.0003 Å
• c: 23.2187 ± 0.0003 Å
• α: 90°
• β: 91.3726 ± 0.0012°
• γ: 90°
• Cell volume: 8159.05 ± 0.18 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No