Information card for entry 1519774

Structure parameters

• Formula: C36 H40 B4 Fe2 O8
• Calculated formula: C36 H40 B4 Fe2 O8
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)B1O[C@H]2CC[C@H]3OB(O[C@H]3CC[C@H]2O1)[c]12[cH]3[Fe]4%10%11%12%13%141([c]1([cH]4[cH]%10[cH]%11[cH]%121)B1O[C@H]4[C@@H](O1)CC[C@H]1OB(O[C@H]1CC4)[c]15[cH]9[cH]8[cH]7[cH]61)[cH]2[cH]%13[cH]3%14
• Title of publication: C36H40B4Fe2O8
• Authors of publication: Aldridge, Simon; Male, Louise; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2006
• Pages of publication: 329
• a: 19.6222 ± 0.0011 Å
• b: 7.8609 ± 0.0003 Å
• c: 21.3982 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3300.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1451
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No