Information card for entry 7033581

Structure parameters

• Formula: C34 H40 Cd Cl2 N8 O4
• Calculated formula: C34 H40 Cd Cl2 N8 O4
• SMILES: C(/C=C/c1ccc(cc1)N(C)C)=[N]1NC(=[O][Cd]21(Cl)([N](=C/C=C/c1ccc(cc1)N(C)C)NC(=[O]2)c1ncccc1)Cl)c1ncccc1.O.O
• Title of publication: A single probe to sense Al(iii) colorimetrically and Cd(ii) by turn-on fluorescence in physiological conditions and live cells, corroborated by X-ray crystallographic and theoretical studies.
• Authors of publication: Kar, Chirantan; Samanta, Soham; Goswami, Sudeep; Ramesh, Aiyagari; Das, Gopal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 9
• Pages of publication: 4123 - 4132
• a: 18.0309 ± 0.0004 Å
• b: 10.7197 ± 0.0004 Å
• c: 20.3059 ± 0.0006 Å
• α: 90°
• β: 111.574 ± 0.002°
• γ: 90°
• Cell volume: 3649.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0422
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No