Information card for entry 7243709

Structure parameters

• Common name: 1,10-phenanthrolinium pamoate THF solvate
• Formula: C39 H32 N2 O7
• Calculated formula: C39 H32 N2 O7
• SMILES: OC(=O)c1c(O)c(c2ccccc2c1)Cc1c(O)c(C(=O)[O-])cc2c1cccc2.[nH+]1cccc2ccc3cccnc3c12.O1CCCC1
• Title of publication: Selectivity of hosts for guests by liquid-assisted grinding: differences between solution and mechanochemistry
• Authors of publication: Lombard, Jean; Laker, Heinrich; Prins, Francis; Wahl, Helene; le Roex, Tanya; Haynes, Delia A.
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 42
• Pages of publication: 7380 - 7384
• a: 10.653 ± 0.003 Å
• b: 11.153 ± 0.003 Å
• c: 13.566 ± 0.004 Å
• α: 85.062 ± 0.004°
• β: 74.512 ± 0.003°
• γ: 72.396 ± 0.003°
• Cell volume: 1480.5 ± 0.7 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0966
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.2175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No