Information card for entry 4346324

Structure parameters

• Formula: C120 H158 Br8 N6 O38 P8 Zn8
• Calculated formula: C120 H158 Br8 N6 O38 P8 Zn8
• SMILES: c1(c(cc(cc1C(C)C)Br)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](O2)(OP2(Oc5c(cc(Br)cc5C(C)C)C(C)C)=[O][Zn]5(OP6(Oc7c(cc(cc7C(C)C)Br)C(C)C)=[O][Zn]7(OP(Oc8c(cc(Br)cc8C(C)C)C(C)C)(O5)=[O][Zn]([N]#CC)(O2)OP(Oc2c(cc(Br)cc2C(C)C)C(C)C)(O7)O[Zn](O6)(OP(Oc2c(cc(Br)cc2C(C)C)C(C)C)(O3)=[O][Zn]([N]#CC)(O4)O1)[OH2])[O]=c1[nH]cccc1)[O]=c1[nH]cccc1)[OH2])[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: 43.962 ± 0.002 Å
• b: 43.962 ± 0.002 Å
• c: 16.4549 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 31802 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1192
• Residual factor for significantly intense reflections: 0.1143
• Weighted residual factors for significantly intense reflections: 0.2276
• Weighted residual factors for all reflections included in the refinement: 0.2305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No