Information card for entry 7055833

Structure parameters

• Formula: C22 H16 Cl2 N6
• Calculated formula: C22 H16 Cl2 N6
• SMILES: [Cl-].[Cl-].N1(c2ccccc2Nc2nc3[nH+]c4ccccc4[nH+]c3nc12)c1ccccc1
• Title of publication: N-Phenylfluorubine: one functional dye ‒ chromophor, fluorophor, electron-acceptor and more
• Authors of publication: Gampe, D. M.; Schramm, S.; Kaufmann, M.; Görls, H.; Beckert, R.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 10100
• a: 11.6748 ± 0.0003 Å
• b: 10.2522 ± 0.0003 Å
• c: 16.7835 ± 0.0005 Å
• α: 90°
• β: 103.528 ± 0.001°
• γ: 90°
• Cell volume: 1953.12 ± 0.1 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0575
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No