Information card for entry 8106872

Structure parameters

• Common name: bis(pyrazinecarboxylicacid)-<i>ortho</i>-phenylenediamide
• Chemical name: 1,2-bis(2-pyrazinecarboxamido)-benzene
• Formula: C16 H12 N6 O2
• Calculated formula: C16 H12 N6 O2
• Title of publication: The crystal structure of 1,2-bis(2-pyrazinecarboxamido)-benzene, C16H12N6O2
• Authors of publication: Habarurema, Gratien; Gerber, Thomas I. A.; Hosten, Eric C.; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 347 - 349
• a: 11.2912 ± 0.0009 Å
• b: 9.4979 ± 0.0006 Å
• c: 14.5778 ± 0.001 Å
• α: 90°
• β: 109.955 ± 0.003°
• γ: 90°
• Cell volume: 1469.5 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No