Information card for entry 7103929

Structure parameters

• Common name: pyrazine / decanoic acid
• Formula: C24 H44 N2 O4
• Calculated formula: C24 H44 N2 O4
• SMILES: C(=O)(CCCCCCCCC)O.c1nccnc1.C(=O)(CCCCCCCCC)O
• Title of publication: In situ co-crystallisation as a tool for low-temperature crystal engineering
• Authors of publication: Andrew Bond
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 5.4573 ± 0.0002 Å
• b: 6.897 ± 0.0002 Å
• c: 18.0387 ± 0.0006 Å
• α: 80.575 ± 0.001°
• β: 81.94 ± 0.001°
• γ: 75.554 ± 0.002°
• Cell volume: 645.1 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0528
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No