Information card for entry 7224741

Structure parameters

• Common name: PITE2
• Chemical name: PITE2
• Formula: C51 H51 N O
• Calculated formula: C51 H51 N O
• SMILES: n12c3ccc(c4ccc(cc4)C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3c(c2c(c(c(c1CCC)CCC)CCC)CCC)C=O
• Title of publication: C‒C coupling over Schiff base condensation: a rational design strategy for a strongly fluorescent molecular material
• Authors of publication: Sk, Bahadur; Patra, Abhijit
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 23
• Pages of publication: 4290
• a: 10.4929 ± 0.0013 Å
• b: 11.1254 ± 0.0012 Å
• c: 16.981 ± 0.002 Å
• α: 90.561 ± 0.006°
• β: 96.469 ± 0.007°
• γ: 99.986 ± 0.006°
• Cell volume: 1939 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.1148
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No