Information card for entry 7051899

Structure parameters

• Formula: C187 H116 N8 Ni2
• Calculated formula: C187 H116 N8 Ni2
• SMILES: c12c3c4c5c1c1c6c7c2c2c8c3c3c9c4c4c%10c5c5c1c1c6c6c%11c7c2c2c7c8c3c3c8c9c4c4c9c%10c5c5c1c1c6c6c%11c2c2c7c3c3c8c4c4c9c5c1c1c6c2c3c41.[Ni]123[N]4=C(C=C(N3c3c([N]2=C(C=C(N1c1c4cccc1)Cc1ccccc1)Cc1ccccc1)cccc3)Cc1ccccc1)Cc1ccccc1.[Ni]123[N]4=C(C=C(N3c3c([N]2=C(CC(N1c1c4cccc1)Cc1ccccc1)Cc1ccccc1)cccc3)Cc1ccccc1)Cc1ccccc1.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Controlling the confinement of fullerene C60 molecules using a saddle shape Ni(ii) macrocycle
• Authors of publication: Norret, Marck; Makha, Mohamed; Sobolev, Alexandre N.; Raston, Colin L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 808
• a: 13.7015 ± 0.0008 Å
• b: 14.3052 ± 0.0015 Å
• c: 32.13 ± 0.004 Å
• α: 90°
• β: 95.576 ± 0.008°
• γ: 90°
• Cell volume: 6267.8 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1167
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No