Information card for entry 4346510

Structure parameters

• Formula: C22 H26 F6 Ga N4 O4 P
• Calculated formula: C22 H26 F6 Ga N4 O4 P
• SMILES: c1c2C[N]34CC(=O)O[Ga]564([n]2ccc1)[n]1ccccc1C[N]5(CC(=O)O6)[C@@H]1[C@@H]3CCCC1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Metal Ion Complexes of N,N'-Bis(2-Pyridylmethyl)-trans-1,2-Diaminocyclohexane-N,N'-Diacetic Acid, H2bpcd: Cis/Trans Isomerization Equilibria.
• Authors of publication: Florián, Jan; McLauchlan, Craig C.; Kissel, Daniel S.; Eichman, Chad C.; Herlinger, Albert W.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 21
• Pages of publication: 10361 - 10370
• a: 13.8975 ± 0.0007 Å
• b: 15.0872 ± 0.0007 Å
• c: 22.2418 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4663.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0217
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0599
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No