Information card for entry 7103925

Structure parameters

• Common name: pyrazine / hexanoic acid
• Formula: C16 H28 N2 O4
• Calculated formula: C16 H28 N2 O4
• SMILES: C(=O)(O)CCCCC.c1nccnc1.C(=O)(CCCCC)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: 27.6365 ± 0.0007 Å
• b: 5.4294 ± 0.0001 Å
• c: 12.2322 ± 0.0004 Å
• α: 90°
• β: 94.639 ± 0.001°
• γ: 90°
• Cell volume: 1829.42 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No