Information card for entry 7217220

Structure parameters

• Formula: C18 H24 N2 O4
• Calculated formula: C18 H24 N2 O4
• SMILES: c1cncc(c1)C.C(=O)(O)CCCCC(=O)O.c1c(cccn1)C
• Title of publication: Melting point‒solubility‒structure correlations in multicomponent crystals containing fumaric or adipic acid
• Authors of publication: Batisai, Eustina; Ayamine, Alban; Kilinkissa, Ornella E. Y.; Báthori, Nikoletta B.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 43
• Pages of publication: 9992
• a: 5.4732 ± 0.0011 Å
• b: 14.309 ± 0.003 Å
• c: 11.659 ± 0.002 Å
• α: 90°
• β: 99.48 ± 0.03°
• γ: 90°
• Cell volume: 900.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No