Information card for entry 4346330

Structure parameters

• Formula: C68 H84 Br4 N4 O20 P4 Zn4
• Calculated formula: C68 H84 Br4 N4 O20 P4 Zn4
• SMILES: Brc1cc(c(c(c1)C(C)C)OP12=[O][Zn]3(OP4(Oc5c(cc(Br)cc5C(C)C)C(C)C)=[O][Zn](O1)(OP1(Oc5c(cc(cc5C(C)C)Br)C(C)C)=[O][Zn](OP(Oc5c(cc(Br)cc5C(C)C)C(C)C)(=[O][Zn](O1)(O2)[O]=c1[nH]cccc1)O3)(O4)[O]=c1[nH]cccc1)[O]=c1[nH]cccc1)[O]=c1[nH]cccc1)C(C)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: 17.827 ± 0.005 Å
• b: 23.067 ± 0.006 Å
• c: 21.21 ± 0.005 Å
• α: 90°
• β: 95.394 ± 0.019°
• γ: 90°
• Cell volume: 8683 ± 4 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: 0.0583
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No