Information card for entry 2013411

Structure parameters

• Formula: C28 H36 Ca F6 N8 O12 S2
• Calculated formula: C28 H36 Ca F6 N8 O12 S2
• SMILES: [Ca]([OH]C)([OH]C)([OH]C)([OH]C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.O=C(Nc1ccncc1)Nc1ccncc1.O=C(Nc1ccncc1)Nc1ccncc1
• Title of publication: Hydrogen bonding in calcium‒trifluoromethanesulfonate‒1,3-di-4-pyridylurea‒methanol (1/2/2/4)
• Authors of publication: M. Barboiu; A. van der Lee
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: m366 - m368
• a: 9.157 ± 0.001 Å
• b: 9.768 ± 0.001 Å
• c: 11.366 ± 0.002 Å
• α: 98.95 ± 0.01°
• β: 97.14 ± 0.01°
• γ: 94.03 ± 0.01°
• Cell volume: 992.3 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0748
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 0.695
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No