Information card for entry 4032762

Structure parameters

• Formula: C42 H46 N6 O2
• Calculated formula: C42 H46 N6 O2
• SMILES: c12N(c3nc4nc5c(cccc5)nc4nc3N(c2cccc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.CC(=O)C.CC(=O)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: 15.9473 ± 0.0015 Å
• b: 33.829 ± 0.004 Å
• c: 6.8715 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3707 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.2107
• Residual factor for significantly intense reflections: 0.1051
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.2152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No