Information card for entry 7023629

Structure parameters

• Formula: C26 H25 Cd N7 O8
• Calculated formula: C26 H25 Cd N7 O8
• SMILES: [Cd]12345([n]6ccccc6C[N]1(Cc1ccccc1[OH]2)CC(Nc1cccc2cccnc12)=[O]3)(ON(=O)=[O]4)ON(=[O]5)=O.N#CC
• Title of publication: A single molecule that acts as a fluorescence sensor for zinc and cadmium and a colorimetric sensor for cobalt.
• Authors of publication: Song, Eun Joo; Kang, Juhye; You, Ga Rim; Park, Gyeong Jin; Kim, Youngmee; Kim, Sung-Jin; Kim, Cheal; Harrison, Roger G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 43
• Pages of publication: 15514 - 15520
• a: 7.7581 ± 0.0008 Å
• b: 15.7652 ± 0.0016 Å
• c: 22.81 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2789.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No