Information card for entry 4337987

Structure parameters

• Formula: C72 H98 F I N4 O18 P4 Zn4
• Calculated formula: C72 H96 F I N4 O18 P4 Zn4
• SMILES: [I-].[Zn]123([O]=P4(Oc5c(cccc5C(C)C)C(C)C)O[Zn]56([O]=P(Oc7c(cccc7C(C)C)C(C)C)(O1)O[Zn]17([O]=P(Oc8c(cccc8C(C)C)C(C)C)(O5)O[Zn](O4)([O]=P(Oc4c(cccc4C(C)C)C(C)C)(O2)O1)([OH]C)[F]367)[OH]C)[n]1ccc(cc1)c1cc[n+](cc1)C)[n]1ccc(cc1)c1cc[n+](cc1)C
• Title of publication: Fluoride Ion Sensing and Caging by a Preformed Molecular D4R Zinc Phosphate Heterocubane.
• Authors of publication: Kalita, Alok Ch; Murugavel, Ramaswamy
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3345
• a: 21.48 ± 0.02 Å
• b: 15.268 ± 0.017 Å
• c: 31.93 ± 0.04 Å
• α: 90°
• β: 97.689 ± 0.012°
• γ: 90°
• Cell volume: 10378 ± 2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.1669
• Residual factor for significantly intense reflections: 0.1318
• Weighted residual factors for significantly intense reflections: 0.3408
• Weighted residual factors for all reflections included in the refinement: 0.3713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No