Information card for entry 4342936

Structure parameters

• Formula: C80 H108 Cl4 N4 O16 P4 Zn4
• Calculated formula: C80 H108 Cl4 N4 O16 P4 Zn4
• SMILES: c1(c(cc(cc1C(C)C)Cl)C(C)C)OP12=[O][Zn]3([n]4c(cc(cc4C)C)C)OP4(Oc5c(cc(cc5C(C)C)Cl)C(C)C)=[O][Zn]5([n]6c(cc(cc6C)C)C)OP(Oc6c(cc(cc6C(C)C)Cl)C(C)C)(=[O][Zn]([n]6c(cc(cc6C)C)C)(O4)O2)O[Zn]([n]2c(cc(cc2C)C)C)([O]=P(Oc2c(cc(cc2C(C)C)Cl)C(C)C)(O3)O5)O1
• Title of publication: Is single-4-ring the most basic but elusive secondary building unit that transforms to larger structures in zinc phosphate chemistry?
• Authors of publication: Dar, Aijaz A.; Sharma, Sunil K.; Murugavel, Ramaswamy
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 4882 - 4894
• a: 12.061 Å
• b: 12.061 Å
• c: 30.83 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4484.77 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No