Information card for entry 7713690

Structure parameters

• Formula: C34 H62 Cd2 Cl3.6 N2.4 O13.2 P4
• Calculated formula: C34 H62 Cd2 Cl3.6 N2.4 O13.2 P4
• Title of publication: Sensing and extraction of hazardous metals by di-phosphonates of heterocycles: a combined experimental and theoretical study
• Authors of publication: Konopkina, Ekaterina; Pozdeev, Anton; Kalle, Paulina; Kirsanov, Dmitry; Smol'yanov, Nikolai; Kirsanova, Anna A.; Kalmykov, Stepan; Petrov, Vladimir G.; Borisova, Nataliya E.; Matveev, Petr I.
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 12.8333 ± 0.0009 Å
• b: 16.1328 ± 0.0011 Å
• c: 13.2377 ± 0.0009 Å
• α: 90°
• β: 110.798 ± 0.002°
• γ: 90°
• Cell volume: 2562.1 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No