Information card for entry 4342945

Structure parameters

• Formula: C50 H64 Cl2 N4 O14 P2 Zn2
• Calculated formula: C50 H64 Cl2 N4 O14 P2 Zn2
• SMILES: c1(c(cc(cc1C(C)C)Cl)C(C)C)OP1(=O)O[Zn]2([n]3cccc4c3c3[n]2cccc3cc4)([OH2])OP(=O)(Oc2c(cc(cc2C(C)C)Cl)C(C)C)O[Zn]2([n]3cccc4ccc5ccc[n]2c5c34)(O1)[OH2].O.OC.O.OC
• 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: 9.435 ± 0.007 Å
• b: 11.301 ± 0.009 Å
• c: 14.134 ± 0.011 Å
• α: 75.87 ± 0.04°
• β: 76.14 ± 0.04°
• γ: 73.98 ± 0.04°
• Cell volume: 1380.5 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1193
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2137
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No