Information card for entry 1550180

Structure parameters

• Formula: C42 H40 N2 Ru2
• Calculated formula: C42 H40 N2 Ru2
• SMILES: [Ru]12345678([RuH]9%10%11%12([N]1(=[CH]4[CH]7=[N]29C)C)([CH]1=[CH]%11c2c([CH]%10=[CH]%12c4ccccc14)cccc2)[H]8)[CH]1c2c([CH]3=[CH]5c3ccccc3[CH]6=1)cccc2.c1ccccc1
• Title of publication: Brønsted Acid-Catalyzed Aromatic Annulation of Alkoxyallenes with Naphthols: A Reaction Sequence to Larger π-Conjugated Naphthopyrans with Aggregation-Induced Emission Characters
• Authors of publication: Zhang, Jinlong; Zhu, Lu; Shen, Kang; Yang, Huameng; Hang, Xiaochun; Jiang, Gaoxi
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.4659 ± 0.001 Å
• b: 14.5842 ± 0.0012 Å
• c: 17.9402 ± 0.0014 Å
• α: 83.467 ± 0.003°
• β: 80.563 ± 0.002°
• γ: 79.39 ± 0.003°
• Cell volume: 3403.4 ± 0.5 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 108.8 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0538
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No