Information card for entry 4032761

Structure parameters

• Formula: C22 H26 N6
• Calculated formula: C22 H26 N6
• SMILES: n1c(c(nc2N(c3c(N(c12)CC(C)(C)C)cccc3)CC(C)(C)C)C#N)C#N
• Title of publication: From Highly Fluorescent Donors to Strongly Absorbing Acceptors: The Tunable Properties of Fluorubines.
• Authors of publication: Gampe, Dominique Mario; Schramm, Stefan; Ziemann, Steffen; Westerhausen, Matthias; Görls, Helmar; Naumov, Panče; Beckert, Rainer
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 12
• Pages of publication: 6153 - 6162
• a: 18.3256 ± 0.0002 Å
• b: 10.8929 ± 0.0001 Å
• c: 21.4142 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4274.68 ± 0.09 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No