Information card for entry 7713691

Structure parameters

• Formula: C17 H31 Cd N3 O12 P2
• Calculated formula: C17 H31 Cd N3 O12 P2
• 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: 22.4562 ± 0.0014 Å
• b: 13.6538 ± 0.0009 Å
• c: 18.4024 ± 0.0011 Å
• α: 90°
• β: 108.491 ± 0.002°
• γ: 90°
• Cell volume: 5351.1 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No