Information card for entry 7203243

Structure parameters

• Common name: 2:1 pyrazine/tridecanoic acid
• Formula: C30 H56 N2 O4
• Calculated formula: C30 H56 N2 O4
• SMILES: C(=O)(CCCCCCCCCCCC)O.c1nccnc1.C(=O)(CCCCCCCCCCCC)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: 5.4407 ± 0.0009 Å
• b: 6.8439 ± 0.0011 Å
• c: 21.498 ± 0.004 Å
• α: 84.694 ± 0.003°
• β: 92.957 ± 0.003°
• γ: 75.574 ± 0.003°
• Cell volume: 769.6 ± 0.2 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: 0.176
• Residual factor for significantly intense reflections: 0.0809
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.2334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No