Information card for entry 7030921

Structure parameters

• Formula: C53 H49 B4 Fe2 I5 N10
• Calculated formula: C53 H49 B4 Fe2 I5 N10
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[B@H](n1ncc(I)c1)n1[n]([B@H](n2[n]([B@H]3n4[n]([B@@H]([n]%10[nH]cc(I)c%10)[c]%10%11[Fe]%12%13%14%15%16%17%18([c]%193[cH]%15[cH]%14[cH]%13[cH]%12%19)[cH]%10[cH]%16[cH]%17[cH]%11%18)cc(I)c4)cc(I)c2)[c]25[cH]9[cH]8[cH]7[cH]62)cc(I)c1.c1ccccc1.c1ccccc1.c1ccccc1.[Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)[B@@H](n1ncc(I)c1)n1[n]([B@@H](n2[n]([B@@H]3n4[n]([B@H]([n]%10[nH]cc(I)c%10)[c]%10%11[Fe]%12%13%14%15%16%17%18([c]%193[cH]%15[cH]%14[cH]%13[cH]%12%19)[cH]%10[cH]%16[cH]%17[cH]%11%18)cc(I)c4)cc(I)c2)[c]25[cH]9[cH]8[cH]7[cH]62)cc(I)c1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 21.7729 ± 0.0016 Å
• b: 11.9678 ± 0.0012 Å
• c: 24.4436 ± 0.0018 Å
• α: 90°
• β: 115.688 ± 0.005°
• γ: 90°
• Cell volume: 5739.9 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1459
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No