Information card for entry 7001620

Structure parameters

• Formula: C44 H76 N6 O4 S2
• Calculated formula: C44 H76 N6 O4 S2
• SMILES: S1CCSc2c3CN(CCN(CCN(Cc4c1c(cc(c4)C(C)(C)C)CN(CCN(CCN(Cc2cc(c3)C(C)(C)C)CCO)C)CCO)CCO)C)CCO
• 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: 12.449 ± 0.002 Å
• b: 19.417 ± 0.003 Å
• c: 18.976 ± 0.002 Å
• α: 90°
• β: 91.98 ± 0.02°
• γ: 90°
• Cell volume: 4584.2 ± 1.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No