Information card for entry 7228356

Structure parameters

• Formula: C29 H27 N7 O2
• Calculated formula: C29 H27 N7 O2
• SMILES: O=C1N(N(C)C(C)=C1/N=C/c1nc(ccc1)/C=N/C1C(=O)N(N(C=1C)C)c1ccccc1)c1ccccc1
• Title of publication: A Crab Claw Shaped Molecular Receptor for Selective Recognition of Picric Acid: Supramolecular Self-Assembly Mediated Aggregation Induced Emission and Color Change
• Authors of publication: Pitchaimani, J.; Kundu, Anu; Karthikeyan, Subramanian; Anthony, Philip Philip; Moon, Dohyun; Madhu, Vedichi
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.307 ± 0.002 Å
• b: 21.037 ± 0.002 Å
• c: 13.607 ± 0.002 Å
• α: 90°
• β: 101.561 ± 0.003°
• γ: 90°
• Cell volume: 2610.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0594
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.61 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No