Information card for entry 7035382

Structure parameters

• Formula: C36 H46 Cl2 Ga2 N6 O19 P2
• Calculated formula: C36 H46 Cl2 Ga2 N6 O19 P2
• SMILES: [Ga]12345[O]6[Ga]789([N](Cc%10c6c(cc(C(C)(C)C)c%10)C[N]1(Cc1cccc[n]21)Cc1cccc[n]31)(Cc1cccc[n]71)Cc1cccc[n]81)OP(=O)(O4)OP(=O)([OH]5)O9.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O
• Title of publication: The selectivity of water-based pyrophosphate recognition is tuned by metal substitution in dimetallic receptors.
• Authors of publication: Svane, Simon; Kjeldsen, Frank; McKee, Vickie; McKenzie, Christine J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 26
• Pages of publication: 11877 - 11886
• a: 10.612 ± 0.003 Å
• b: 11.395 ± 0.003 Å
• c: 19.287 ± 0.006 Å
• α: 94.225 ± 0.017°
• β: 99.683 ± 0.018°
• γ: 104.578 ± 0.017°
• Cell volume: 2208.5 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.173
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.2154
• Weighted residual factors for all reflections included in the refinement: 0.2526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No