Information card for entry 4346328

Structure parameters

• Formula: C64 H112 Br4 O24 P4 S8 Zn4
• Calculated formula: C64 H112 Br4 O24 P4 S8 Zn4
• SMILES: c1(c(cc(cc1C(C)C)Br)C(C)C)OP12=[O][Zn]3(OP4(Oc5c(cc(cc5C(C)C)Br)C(C)C)=[O][Zn](O1)(OP1(Oc5c(cc(cc5C(C)C)Br)C(C)C)=[O][Zn](O2)(OP(Oc2c(cc(cc2C(C)C)Br)C(C)C)(O3)=[O][Zn](O4)(O1)[O]=S(C)C)[O]=S(C)C)[O]=S(C)C)[O]=S(C)C.CS(C)=O.CS(C)=O.CS(C)=O.CS(=O)C
• 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: 31.221 ± 0.004 Å
• b: 15.0144 ± 0.0018 Å
• c: 20.073 ± 0.002 Å
• α: 90°
• β: 95.027 ± 0.003°
• γ: 90°
• Cell volume: 9373.3 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No