Information card for entry 4346326

Structure parameters

• Formula: C126 H162 Br8 N6 O48 P8 Zn8
• Calculated formula: C126 H162 Br8 N6 O48 P8 Zn8
• SMILES: c1(c(cc(Br)cc1C(C)C)C(C)C)OP(=O)(O[Zn]12OP(Oc3c(cc(Br)cc3C(C)C)C(C)C)(=[O][Zn]34([O]2P2(=[O][Zn]56(OP(O1)(Oc1c(cc(Br)cc1C(C)C)C(C)C)=[O][Zn]1(OP7(Oc8c(cc(Br)cc8C(C)C)C(C)C)=[O][Zn]89%10OP(Oc%11c(cc(Br)cc%11C(C)C)C(C)C)(=[O][Zn]%11(OP(=O)(Oc%12c(cc(Br)cc%12C(C)C)C(C)C)O)OP(Oc%12c(cc(Br)cc%12C(C)C)C(C)C)(=[O][Zn]%12([O]7%11)([O]%10=c7c([nH]ccc7)O9)[O]=c7[nH]cccc7[OH]%12)O)O[Zn]7([OH2])(O2)[O]8=c2[nH]cccc2O7)([O]5=c2[nH]cccc2O1)[OH2])[O]3c1c([nH]ccc1)=[O]6)Oc1c(cc(Br)cc1C(C)C)C(C)C)[O]=c1[nH]cccc1[OH]4)O)O.O.O
• 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: 21.872 ± 0.009 Å
• b: 23.851 ± 0.009 Å
• c: 30.092 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15698 ± 11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1345
• Residual factor for significantly intense reflections: 0.1264
• Weighted residual factors for significantly intense reflections: 0.2131
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.374
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No