Information card for entry 4308317

Structure parameters

• Formula: C174 H238 N2 Na O21 Sm3
• Calculated formula: C174 H238 N2 Na O21 Sm3
• SMILES: [Sm]123456[O](c7c8Cc9cc(cc(Cc%10c(c(cc(c%10)C(C)(C)C)Cc%10cc(cc(Cc7cc(c8)C(C)(C)C)c%10[O]1C)C(C)(C)C)O5)c9[O]6C)C(C)(C)C)[Sm]1567([N]2(=[N]138)[Sm]8123(Oc8c9cc(cc8Cc8cc(cc(Cc%10cc(cc(Cc%11cc(cc(C9)c%11[O]1C)C(C)(C)C)c%10[O]42)C(C)(C)C)c8[O]3C)C(C)(C)C)C(C)(C)C)[O]1CCCC1)[O]4[Na]([O]5c1c2cc(cc1Cc1c(c(cc(c1)C(C)(C)C)Cc3cc(cc(c34)Cc3cc(cc(c3[O]7C)C2)C(C)(C)C)C(C)(C)C)[O]6C)C(C)(C)C)[O]1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• 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: 19.471 ± 0.0002 Å
• b: 20.34 ± 0.0004 Å
• c: 25.884 ± 0.0004 Å
• α: 103.26 ± 0.1°
• β: 103.37 ± 0.1°
• γ: 114.44 ± 0.1°
• Cell volume: 8446 ± 13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1251
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1953
• Weighted residual factors for all reflections included in the refinement: 0.2235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No