Information card for entry 7001621

Structure parameters

• Formula: C96 H176 N12 Na4 Ni2 O22 S4
• Calculated formula: C96.008 H172 N12 Na4 Ni2 O21.98 S4
• SMILES: [Ni]1234[S]5c6c7cc(cc6C[N]4(CC[N]3(CCN(Cc3c4S([O]6[Na]89%10%11%12[O]%13[Na]6([O]9CC[N]%12(CC[N]%11(CC[N]%10(C7)CC%13)CC[OH]8)Cc4cc(c3)C(C)(C)C)([OH]CC)[S]3[Ni]467OCC[N]86CCN(Cc6c9S([O]%10[Na]%11%12%13%14%15[O]%16[Na]5%10([O]%12CC[N]%15(CC[N]%14(CC[N]%13(Cc5c3c(cc(c5)C(C)(C)C)C[N]7(CC8)CCO4)CC%16)CC[OH]%11)Cc9cc(c6)C(C)(C)C)[OH]CC)=O)CCO)=O)CCO)CCO1)CCO2)C(C)(C)C.OCC.O.OCC.O
• Title of publication: The first binucleating amino-thiophenolate macrocycles with pendant hydroxyethyl groups
• Authors of publication: Gressenbuch, Mathias; Kersting, Berthold
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 27
• Pages of publication: 5281 - 5283
• a: 12.049 ± 0.002 Å
• b: 17.177 ± 0.002 Å
• c: 17.654 ± 0.002 Å
• α: 67.639 ± 0.01°
• β: 71.354 ± 0.012°
• γ: 71.855 ± 0.012°
• Cell volume: 3125.7 ± 0.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1135
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No