Information card for entry 7203242

Structure parameters

• Common name: 1:2 pyrazine/dodecanoic acid
• Formula: C28 H52 N2 O4
• Calculated formula: C28 H52 N2 O4
• SMILES: C(=O)(CCCCCCCCCCC)O.n1ccncc1.C(=O)(CCCCCCCCCCC)O
• Title of publication: Inversion of the melting point alternation in n-alkyl carboxylic acids by co-crystallization with pyrazine
• Authors of publication: Bond, Andrew D.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 333
• a: 5.4447 ± 0.0002 Å
• b: 6.9028 ± 0.0003 Å
• c: 20.307 ± 0.008 Å
• α: 89.796 ± 0.001°
• β: 88.441 ± 0.001°
• γ: 75.432 ± 0.001°
• Cell volume: 738.4 ± 0.3 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: 0.0639
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No