Information card for entry 8000326

Structure parameters

• Common name: caffeine:3-hydroxy-2-naphthoic acid
• Chemical name: caffeine:3-hydroxy-2-naphthoic acid
• Formula: C19 H18 N5 O4
• Calculated formula: C19 H18 N4 O5
• Title of publication: Experimental Insights into the Electronic Nature, Spectral Features, and Role of Entropy in Short CH₃···CH₃ Hydrophobic Interactions.
• Authors of publication: Sarkar, Sounak; Thomas, Sajesh P.; Potnuru, Lokeswara Rao; Edwards, Alison J.; Grosjean, Arnaud; Ramanathan, Krishna Venkatachala; Guru Row, T. N.
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 22
• Pages of publication: 7224 - 7229
• a: 9.0182 ± 0.0002 Å
• b: 24.4582 ± 0.0005 Å
• c: 8.5723 ± 0.0002 Å
• α: 90°
• β: 116.569 ± 0.003°
• γ: 90°
• Cell volume: 1691.11 ± 0.08 ų
• Cell temperature: 100 ± 0.02 K
• Ambient diffraction temperature: 100 ± 0.02 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No