Information card for entry 4085543

Structure parameters

• Formula: C32 H32 Cl2 N2 O Zn
• Calculated formula: C32 H32 Cl2 N2 O Zn
• SMILES: C12C(c3c4c1cccc4ccc3)=[N](c1cc(cc(c1)C)C)[Zn](Cl)(Cl)[N]=2c1cc(cc(c1)C)C.C1CCCO1
• Title of publication: Aggregation-Induced Emission of Bis(imino)acenaphthene Zinc Complexes: Photophysical Tuning via Methylation of the Flanking Aryl Substituents
• Authors of publication: Evans, Daniel A.; Lee, Lucia Myongwon; Vargas-Baca, Ignacio; Cowley, Alan H.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2422
• a: 8.1154 ± 0.0001 Å
• b: 17.4717 ± 0.0002 Å
• c: 20.2868 ± 0.0003 Å
• α: 90°
• β: 99.252 ± 0.001°
• γ: 90°
• Cell volume: 2839.04 ± 0.06 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0313
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No