Information card for entry 7005878

Structure parameters

• Formula: C309 H478 O90 S12 Sn20
• Calculated formula: C309 H478 O90 S12 Sn20
• SMILES: [Sn]12345[OH][Sn]678([O]91[Sn]([OH][Sn]9([OH]8)([OH][Sn]1([O]5[Sn]589([O]%10[Sn]([OH]2)([OH][Sn]2%10([OH]3)([OH][Sn](OS(=O)(=O)c3ccc(cc3)C)([OH]5)([OH]2)c2c(cc(cc2C(C)C)C(C)C)C(C)C)c2c(cc(cc2C(C)C)C(C)C)C(C)C)([OH]8)c2c(cc(cc2C(C)C)C(C)C)C(C)C)[O]1[Sn]([OH]9)(OS(=O)(=O)c1ccc(cc1)C)([OH2])(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)([OH]6)(O)[OH2])(O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)([OH]4)([OH2])([OH]7)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.O1CCCC1.O.c1(ccccc1)C
• Title of publication: Sn(3) and Sn(10) sulfonate-oxide-hydroxide clusters with two different sulfonate binding modes.
• Authors of publication: Prabusankar, Ganesan; Jousseaume, Bernard; Toupance, Thierry; Allouchi, Hassan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 29
• Pages of publication: 3121 - 3123
• a: 20.5174 ± 0.0007 Å
• b: 30.0769 ± 0.0008 Å
• c: 31.1822 ± 0.001 Å
• α: 88.974 ± 0.002°
• β: 84.962 ± 0.001°
• γ: 85.924 ± 0.002°
• Cell volume: 19118.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1662
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1876
• Weighted residual factors for all reflections included in the refinement: 0.23
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No