Information card for entry 4032760

Structure parameters

• Formula: C26 H30 N6
• Calculated formula: C26 H30 N6
• SMILES: n1c2ccccc2nc2nc3N(c4c(N(c3nc12)CC(C)(C)C)cccc4)CC(C)(C)C
• 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: 5.943 ± 0.0002 Å
• b: 14.5054 ± 0.0006 Å
• c: 25.4785 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2196.39 ± 0.15 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1382
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No