Information card for entry 8000343

Structure parameters

• Formula: C10 H14 N2 O4
• Calculated formula: C10 H14 N2 O4
• 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: 3.84026 ± 0.00019 Å
• b: 8.3386 ± 0.0004 Å
• c: 8.6155 ± 0.0005 Å
• α: 82.02 ± 0.004°
• β: 80.617 ± 0.004°
• γ: 86.006 ± 0.004°
• Cell volume: 269.25 ± 0.02 ų
• Cell temperature: 150 ± 0.02 K
• Ambient diffraction temperature: 150 ± 0.02 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: 0.0434
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No