Information card for entry 7007159

Structure parameters

• Common name: bis(1,10-phenanthroline-5,6-dione)bis(benzene-1-carboxylate- 2,3-carboxylic acid) copper(ii) 1,3,5-benzene-1,3,5-tricarboxylic acid 2,2,2-trifluoroethanol water clathrate
• Chemical name: bis(1,10-phenanthroline-5,6-dione)bis(benzene-1-carboxylate-2,3-carboxylic acid) copper(II) 1,3,5-benzene-1,3,5-tricarboxylic acid 2,2,2-trifluoroethanol water clathrate
• Formula: C63.3 H48.95 Cu F4.95 N4 O32.15
• Calculated formula: C63.3 H38.95 Cu F4.95 N4 O32.15
• Title of publication: Coordination and hydrogen bonded network structures of Cu(II) with mixed ligands: a hybrid hydrogen bonded material, an infinite sandwich arrangement, and a 3-D net.
• Authors of publication: Stephenson, Maria D.; Hardie, Michaele J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 28
• Pages of publication: 3407 - 3417
• a: 14.1807 ± 0.0004 Å
• b: 16.477 ± 0.0003 Å
• c: 16.5025 ± 0.0004 Å
• α: 60.993 ± 0.001°
• β: 68.484 ± 0.001°
• γ: 81.329 ± 0.002°
• Cell volume: 3135.48 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.139
• Residual factor for significantly intense reflections: 0.1176
• Weighted residual factors for significantly intense reflections: 0.3207
• Weighted residual factors for all reflections included in the refinement: 0.337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No