Information card for entry 4342939

Structure parameters

• Formula: C70 H95 Cl4 N8 O18 P4 Zn4
• Calculated formula: C70 H95 Cl4 N8 O18 P4 Zn4
• SMILES: c1(cc(cc(C(C)C)c1OP12=[O][Zn]3([n]4c(cccc4)N)OP4(Oc5c(cc(cc5C(C)C)Cl)C(C)C)=[O][Zn]([n]5c(cccc5)N)(O1)OP1(Oc5c(cc(cc5C(C)C)Cl)C(C)C)=[O][Zn]([n]5c(cccc5)N)(O2)OP(Oc2c(cc(cc2C(C)C)Cl)C(C)C)(O3)=[O][Zn]([n]2c(cccc2)N)(O4)O1)Cl)C(C)C.CO.CO
• 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: 10.1879 ± 0.0012 Å
• b: 15.5775 ± 0.0016 Å
• c: 29.698 ± 0.004 Å
• α: 78.052 ± 0.007°
• β: 80.542 ± 0.007°
• γ: 66.159 ± 0.006°
• Cell volume: 4200.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1024
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.3299
• Weighted residual factors for all reflections included in the refinement: 0.3342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.469
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No