Information card for entry 7128714

Structure parameters

• Common name: BrPQ-1
• Chemical name: 4,4',4'',4'''-(5,10-dibromopyrazino[2,3-g]quinoxaline-2,3,7,8-tetrayl)tetrabenzoic acid
• Formula: C62 H36.28 Br1.72 Cl8 N4 O8
• Calculated formula: C38 H20.28 Br1.72 N4 O8
• Title of publication: Quasi single-crystalline transformation of porous frameworks accompanied by interlayer rearrangements of hydrogen bonds.
• Authors of publication: Kubo, Haruka; Oketani, Ryusei; Hisaki, Ichiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 69
• Pages of publication: 8568 - 8571
• a: 5.48306 ± 0.00015 Å
• b: 15.3486 ± 0.0004 Å
• c: 17.9094 ± 0.0005 Å
• α: 79.089 ± 0.002°
• β: 84.67 ± 0.002°
• γ: 88.069 ± 0.002°
• Cell volume: 1473.36 ± 0.07 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0338
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No