Information card for entry 2312771

Structure parameters

• Chemical name: 1,2,4,5-Benzene tetracarboxylic acid bis(1,7-phenanthroline)
• Formula: C34 H22 N4 O8
• Calculated formula: C34 H22 N4 O8
• Title of publication: Computation screening for incorrectly determined cocrystal structures.
• Authors of publication: Chalupná, Simona; Hušák, Michal; Čejka, Jan; Fňukal, František; Klimeš, Jiří
• Journal of publication: Acta crystallographica Section B, Structural science, crystal engineering and materials
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 2
• Pages of publication: 208 - 216
• a: 7.0595 ± 0.0007 Å
• b: 7.2153 ± 0.0007 Å
• c: 13.9211 ± 0.0013 Å
• α: 91.067 ± 0.004°
• β: 102.473 ± 0.004°
• γ: 106 ± 0.004°
• Cell volume: 663.22 ± 0.11 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 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: 0.0357
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No