Information card for entry 7005983

Structure parameters

• Formula: C74 H96 B4 Fe2 N12 O2
• Calculated formula: C74 H96 B4 Fe2 N12 O2
• SMILES: [B]12(C(C)(C)C)n3ccc[n]3[Fe]3([OH][B@](C(C)(C)C)(c4cc([B]5(C(C)(C)C)n6ccc[n]6[Fe]6([OH][B@@](C(C)(C)C)(c7cc2ccc7)n2ccc[n]62)[n]2cccn52)ccc4)n2ccc[n]32)[n]2cccn12.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Metallomacrocycles from ditopic chiral scorpionate ligands.
• Authors of publication: Zhang, Fan; Morawitz, Thorsten; Bieller, Susanne; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 40
• Pages of publication: 4594 - 4598
• a: 12.4593 ± 0.0018 Å
• b: 12.9493 ± 0.0018 Å
• c: 13.503 ± 0.002 Å
• α: 75.167 ± 0.011°
• β: 68.358 ± 0.011°
• γ: 63.88 ± 0.01°
• Cell volume: 1806.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0919
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.797
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No