Information card for entry 7030878

Structure parameters

• Formula: C27 H26 N4 O
• Calculated formula: C27 H26 N4 O
• SMILES: O.N(Cc1nccc2ccccc12)(Cc1nccc2ccccc12)CCc1ncccc1
• Title of publication: Isoquinoline-derivatized tris(2-pyridylmethyl)amines as fluorescent zinc sensors with strict Zn(2+)/Cd(2+) selectivity.
• Authors of publication: Mikata, Yuji; Kawata, Keiko; Takeuchi, Saaya; Nakanishi, Kaori; Konno, Hideo; Itami, Saori; Yasuda, Keiko; Tamotsu, Satoshi; Burdette, Shawn C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 28
• Pages of publication: 10751 - 10759
• a: 12.2596 ± 0.0007 Å
• b: 14.2429 ± 0.0007 Å
• c: 13.3588 ± 0.0008 Å
• α: 90°
• β: 106.979 ± 0.003°
• γ: 90°
• Cell volume: 2230.9 ± 0.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.0519
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No