Information card for entry 4346329

Structure parameters

• Formula: C68 H84 Cl4 N4 O20 P4 Zn4
• Calculated formula: C68 H84 Cl4 N4 O20 P4 Zn4
• SMILES: c1(c(cc(cc1C(C)C)Cl)C(C)C)OP12=[O][Zn]3(OP4(Oc5c(cc(cc5C(C)C)Cl)C(C)C)=[O][Zn](O1)(OP1(Oc5c(cc(cc5C(C)C)Cl)C(C)C)=[O][Zn](OP(O3)(Oc3c(cc(cc3C(C)C)Cl)C(C)C)=[O][Zn](O1)(O2)[O]=c1[nH]cccc1)(O4)[O]=c1[nH]cccc1)[O]=c1[nH]cccc1)[O]=c1[nH]cccc1
• Title of publication: Octanuclear zinc phosphates with hitherto unknown cluster architectures: ancillary ligand and solvent assisted structural transformations thereof.
• Authors of publication: Dar, Aijaz A.; Sen, Saumik; Gupta, Sandeep K.; Patwari, G. Naresh; Murugavel, Ramaswamy
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 9458 - 9469
• a: 17.828 ± 0.004 Å
• b: 22.866 ± 0.004 Å
• c: 21.186 ± 0.004 Å
• α: 90°
• β: 96.233 ± 0.014°
• γ: 90°
• Cell volume: 8586 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No