Information card for entry 7030920

Structure parameters

• Formula: C20 H24 B2 Fe I2 N4 O
• Calculated formula: C20 H24 B2 Fe I2 N4 O
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[BH]1[n]2n([BH]([n]3n1cc(I)c3)[c]15[cH]6[cH]7[cH]8[cH]91)cc(I)c2.O(CC)CC
• Title of publication: Synthesis and characterisation of the complete series of B-N analogues of triptycene.
• Authors of publication: Seven, Omer; Popp, Sebastian; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 22
• Pages of publication: 8241 - 8253
• a: 11.061 ± 0.003 Å
• b: 7.8312 ± 0.0014 Å
• c: 27.648 ± 0.009 Å
• α: 90°
• β: 98.73 ± 0.02°
• γ: 90°
• Cell volume: 2367.1 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2363
• Residual factor for significantly intense reflections: 0.1148
• Weighted residual factors for significantly intense reflections: 0.1924
• Weighted residual factors for all reflections included in the refinement: 0.2362
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No