Information card for entry 2102027

Structure parameters

• Chemical name: Benzeme-1,2,4,5-tetracarboxylic acid‒hexamethylenetetramine (1/2)
• Formula: C22 H30 N8 O8
• Calculated formula: C22 H30 N8 O8
• Title of publication: Hydrogen-bonding behaviour of benzene-1,2,4,5-tetracarboxylic acid: supramolecular structures of different dimensionality in the 2:1 adducts formed with 4,4'-bipyridyl and hexamethylenetetramine
• Authors of publication: Lough, Alan J.; Wheatley, Paul S.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 2
• Pages of publication: 261 - 272
• a: 9.7029 ± 0.0006 Å
• b: 10.9369 ± 0.0007 Å
• c: 16.7647 ± 0.0011 Å
• α: 84.271 ± 0.003°
• β: 79.399 ± 0.003°
• γ: 75.264 ± 0.003°
• Cell volume: 1688.55 ± 0.19 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.1262
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No