Information card for entry 7241658

Structure parameters

• Common name: EG607_200K
• Formula: C22 H24 N4 O2
• Calculated formula: C22 H24 N4 O2
• SMILES: c12c(C(=O)/C(=C\3C(=O)c4c(N3)nccc4)N1CCCCCCCC)cccn2
• Title of publication: Synthesis and photophysical studies of an indigo derivative: N-octyl-7,7′-diazaindigo
• Authors of publication: de Miguel, Gustavo; Garzón-Ruiz, Andrés; Navarro, Amparo; García-Frutos, Eva M.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 69
• Pages of publication: 42014 - 42020
• a: 13.5359 ± 0.0014 Å
• b: 5.1353 ± 0.0006 Å
• c: 13.931 ± 0.002 Å
• α: 90°
• β: 103.691 ± 0.005°
• γ: 90°
• Cell volume: 940.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1391
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No