Information card for entry 8000333

Structure parameters

• Common name: caffeine:3,5-pyrazoledicarboxylic acid
• Formula: C13 H14 N6 O6
• Calculated formula: C13 H14 N6 O6
• 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: 7.4144 ± 0.0001 Å
• b: 7.8692 ± 0.0002 Å
• c: 13.9978 ± 0.0002 Å
• α: 79.205 ± 0.002°
• β: 76.448 ± 0.002°
• γ: 67.097 ± 0.002°
• Cell volume: 727.15 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No