Information card for entry 7030884

Structure parameters

• Formula: C54 H52 Cd Cl2 N8 O10
• Calculated formula: C54 H52 Cd Cl2 N8 O10
• SMILES: C1c2ccc3ccccc3[n]2[Cd]234([N]1(Cc1nc5ccccc5cc1)Cc1[n]3cccc1)[N](Cc1ccc3ccccc3[n]21)(Cc1nc2ccccc2cc1)Cc1[n]4cccc1.[O-]Cl(=O)(=O)=O.OC.[O-]Cl(=O)(=O)=O.OC
• 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: 11.7763 ± 0.0009 Å
• b: 22.3239 ± 0.0011 Å
• c: 19.8033 ± 0.0013 Å
• α: 90°
• β: 100.369 ± 0.004°
• γ: 90°
• Cell volume: 5121.1 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No