Information card for entry 7062578

Structure parameters

• Formula: C41 H29 N3
• Calculated formula: C41 H29 N3
• SMILES: n1c(cccc1)c1nc(c2ncccc2)cc(c1)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Distinct fluorescence state, mechanofluorochromism of terpyridine conjugated fluorophores and the reusable sensing of nitroaromatics in aqueous medium
• Authors of publication: Sivadas, Deepanjaly K.; Gayathri, Parthasarathy; Ravi, Sasikala; Karthikeyan, Subramanian; Pannipara, Mehboobali; Al-Sehemi, Abdullah G.; Moon, Dohyun; Anthony, Savarimuthu Philip; Madhu, Vedichi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 27
• Pages of publication: 12770 - 12778
• a: 10.174 ± 0.002 Å
• b: 12.366 ± 0.003 Å
• c: 12.944 ± 0.003 Å
• α: 100.57 ± 0.03°
• β: 108.39 ± 0.03°
• γ: 92.6 ± 0.03°
• Cell volume: 1509.8 ± 0.7 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.63 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No