Information card for entry 4308316

Structure parameters

• Formula: C116 H164 Cl2 N0 O14 Sm2
• Calculated formula: C116 H164 Cl2 O14 Sm2
• SMILES: c12c3cc(cc1Cc1cc(cc4c1O[Sm]15([O]2C)([O](c2c(C4)cc(cc2Cc2cc(cc(c2O1)C3)C(C)(C)C)C(C)(C)C)C)([Cl][Sm]123([Cl]5)([O](c4c5cc(cc4Cc4cc(cc(c4O1)Cc1cc(cc(c1[O]2C)Cc1cc(cc(c1O3)C5)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C)[O]1CCCC1)[O]1CCCC1)C(C)(C)C)C(C)(C)C.C1CCCO1.C1OCCC1.C1CCCO1.C1CCCO1
• Title of publication: Use of Calix[4]arenes in the Redox Chemistry of Lanthanides: the Reduction of Dinitrogen by a Calix[4]arene-Samarium Complex
• Authors of publication: Geoffroy Guillemot; Barbara Castellano; Thierry Prangé; Euro Solari; Carlo Floriani
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5152 - 5154
• a: 35.136 ± 0.0002 Å
• b: 16.798 ± 0.0002 Å
• c: 20.627 ± 0.0002 Å
• α: 90 ± 0.01°
• β: 109.004 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 11510.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0921
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2084
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No