Information card for entry 7030882

Structure parameters

• Formula: C31 H32 Cd Cl2 N4 O11
• Calculated formula: C31 H27 Cd Cl2 N4 O11
• SMILES: [Cd]123([OH2])([OH]C)([OH2])[N](Cc4[n]1ccc1ccccc41)(Cc1[n]2ccc2ccccc12)Cc1[n]3ccc2ccccc12.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 13.8 ± 0.003 Å
• b: 13.549 ± 0.003 Å
• c: 17.731 ± 0.003 Å
• α: 90°
• β: 100.782 ± 0.002°
• γ: 90°
• Cell volume: 3256.7 ± 1.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No