Information card for entry 4305942

Structure parameters

• Formula: C28 H24 Ca Cl2 N4 O12
• Calculated formula: C28 H24 Ca Cl2 N4 O12
• SMILES: [Ca]123456([OH]Cc7[n]3c3c(cc7)ccc7c3[n]4c(cc7)C[OH]1)[OH]Cc1[n]5c3c(cc1)ccc1c3[n]6c(cc1)C[OH]2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Metal Ion Complexing Properties of the Highly Preorganized Ligand 2,9-bis(Hydroxymethyl)-1,10-phenanthroline: A Crystallographic and Thermodynamic Study
• Authors of publication: Raymond T. Gephart; Neil J. Williams; Joseph H. Reibenspies; Alvaro S. De Sousa; Robert D. Hancock
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10342 - 10348
• a: 7.646 ± 0.003 Å
• b: 13.927 ± 0.004 Å
• c: 14.859 ± 0.005 Å
• α: 72.976 ± 0.006°
• β: 89.731 ± 0.006°
• γ: 78.895 ± 0.006°
• Cell volume: 1482.4 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0818
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No