Information card for entry 8000339

Structure parameters

• Common name: theophylline:2,5-diflurobenzoic acid
• Formula: C21 H16 F4 N4 O6
• Calculated formula: C21 H16 F4 N4 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: 6.7952 ± 0.0001 Å
• b: 7.4236 ± 0.0001 Å
• c: 20.4083 ± 0.0002 Å
• α: 93.501 ± 0.001°
• β: 99.23 ± 0.001°
• γ: 90.718 ± 0.001°
• Cell volume: 1014.01 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 ± 0.13 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No