Information card for entry 1520383

Structure parameters

• Formula: C37 H67 Cl N4 O2
• Calculated formula: C37 H67 Cl N4 O2
• SMILES: [Cl-].O=C(NCCCCCCCCCCCC)c1nc2ccccc2[nH]c1=O.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Cation-Anion Dual Sensing of a Fluorescent Quinoxalinone Derivative Using Lactam-Lactim Tautomerism.
• Authors of publication: Nakane, Yuta; Takeda, Takashi; Hoshino, Norihisa; Sakai, Ken-Ichi; Akutagawa, Tomoyuki
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2015
• Journal volume: 119
• Journal issue: 24
• Pages of publication: 6223 - 6231
• a: 7.72739 ± 0.00014 Å
• b: 52.0258 ± 0.0009 Å
• c: 28.9218 ± 0.0005 Å
• α: 90°
• β: 93.4544 ± 0.0008°
• γ: 90°
• Cell volume: 11606.1 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• 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: 0.3103
• Residual factor for significantly intense reflections: 0.1093
• Weighted residual factors for significantly intense reflections: 0.2666
• Weighted residual factors for all reflections included in the refinement: 0.3795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No