Information card for entry 7128715

Structure parameters

• Common name: BrPQ-3a
• Chemical name: 4,4',4'',4'''-(5,10-dibromopyrazino[2,3-g]quinoxaline-2,3,7,8-tetrayl)tetrabenzoic acid
• Formula: C38 H20.28 Br1.72 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: 5.584 ± 0.002 Å
• b: 12.305 ± 0.003 Å
• c: 15.827 ± 0.005 Å
• α: 103.84 ± 0.02°
• β: 93.62 ± 0.03°
• γ: 91.13 ± 0.03°
• Cell volume: 1053.1 ± 0.6 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2465
• Residual factor for significantly intense reflections: 0.1058
• Weighted residual factors for significantly intense reflections: 0.2453
• Weighted residual factors for all reflections included in the refinement: 0.3275
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No