Information card for entry 1549204

Structure parameters

• Formula: C64 H50 Cl2 N13 O10 Zn2
• Calculated formula: C64 H50 Cl2 N13 O10 Zn2
• Title of publication: Combined experimental and theoretical studies on selective sensing of zinc and pyrophosphate ions by rational design of compartmental chemosensor probe: Dual sensing behaviour via secondary recognition approach and cell imaging studies.
• Authors of publication: Mawai, Kiran; Nathani, Sandip; Roy, Partha; Singh, U. P.; Ghosh, Kaushik
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 18
• Pages of publication: 6421 - 6434
• a: 31.3887 ± 0.0011 Å
• b: 13.1644 ± 0.0004 Å
• c: 31.1914 ± 0.0009 Å
• α: 90°
• β: 90.956 ± 0.003°
• γ: 90°
• Cell volume: 12886.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1662
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No