Information card for entry 7029850

Structure parameters

• Formula: C32 H50 Cl8 N12 O16 P2 Zn4
• Calculated formula: C32 H50 Cl8 N12 O16 P2 Zn4
• SMILES: c1(cc(C)[nH][n]1[Zn]12[O]=P(C(Cl)(Cl)Cl)(O[Zn]([OH]1)([n]1c(cc([nH]1)C)C)[n]1[nH]c(cc1C)C)O[Zn]1([n]3c(cc(C)[nH]3)C)[O]=P(C(Cl)(Cl)Cl)(O[Zn]([n]3c(cc([nH]3)C)C)([n]3[nH]c(cc3C)C)[OH]1)O2)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Molecular and polymeric zinc(ii) phosphonates: isolation of an octanuclear ellipsoidal ensemble.
• Authors of publication: Sahoo, Dipankar; Suriyanarayanan, Ramakirushnan; Metre, Ramesh K; Chandrasekhar, Vadapalli
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 19
• Pages of publication: 7304 - 7313
• a: 9.998 ± 0.005 Å
• b: 11.016 ± 0.005 Å
• c: 13.645 ± 0.005 Å
• α: 77.438 ± 0.005°
• β: 72.645 ± 0.005°
• γ: 77.177 ± 0.005°
• Cell volume: 1380 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.126
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No