Information card for entry 8000328

Structure parameters

• Formula: C19 H18 N5 O4
• Calculated formula: C19 H18 N4 O5
• SMILES: N1(C(=O)c2n(cnc2N(C1=O)C)C)C.Oc1c(cc2c(c1)cccc2)C(=O)O
• 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: 9.0743 ± 0.0003 Å
• b: 24.4428 ± 0.0006 Å
• c: 8.6752 ± 0.0003 Å
• α: 90°
• β: 117.006 ± 0.004°
• γ: 90°
• Cell volume: 1714.36 ± 0.11 ų
• Cell temperature: 200 ± 0.02 K
• Ambient diffraction temperature: 200 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No