Information card for entry 4342937

Structure parameters

• Formula: C80 H108 Br4 N4 O16 P4 Zn4
• Calculated formula: C80 H108 Br4 N4 O16 P4 Zn4
• SMILES: c1(c(cc(cc1C(C)C)Br)C(C)C)OP12=[O][Zn]3([n]4c(cc(cc4C)C)C)OP4(=[O][Zn](O1)([n]1c(cc(cc1C)C)C)OP1(=[O][Zn]([n]5c(cc(cc5C)C)C)(OP(=[O][Zn]([n]5c(cc(cc5C)C)C)(O2)O1)(O3)Oc1c(cc(cc1C(C)C)Br)C(C)C)O4)Oc1c(cc(cc1C(C)C)Br)C(C)C)Oc1c(cc(cc1C(C)C)Br)C(C)C
• Title of publication: Is single-4-ring the most basic but elusive secondary building unit that transforms to larger structures in zinc phosphate chemistry?
• Authors of publication: Dar, Aijaz A.; Sharma, Sunil K.; Murugavel, Ramaswamy
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 4882 - 4894
• a: 12.102 ± 0.004 Å
• b: 12.102 ± 0.005 Å
• c: 31.228 ± 0.012 Å
• α: 90 ± 0.014°
• β: 90 ± 0.013°
• γ: 90 ± 0.003°
• Cell volume: 4574 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1561
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No