Information card for entry 7056976

Structure parameters

• Formula: C222 H123 Ir3 N12
• Calculated formula: C222 H123 Ir3 N12
• SMILES: [Ir]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(C)cc1)cc6)c1ccc(C)cc1)c1ccccc1.[Ir]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(C)cc1)cc6)c1ccc(C)cc1)c1ccccc1.[Ir]123(n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(C)cc1)cc6)c1ccc(C)cc1)c1ccccc1.c12c3c4c5c6c1c1c7c8c6c6c5c5c9c4c4c3c3c%10c2c1c1c2c%10c%10c3c3c4c4c9c9c%11c%12c4c3c3c%10c4c2c2c%10c%13c(c8c8c6c(c59)c5c8c%13c6c%10c4c3c%12c6c%115)c7c12
• Title of publication: Complexes of guest‒host type between C60 and group 9 metalloporphyrins
• Authors of publication: To, Ching Tat; Chan, Kin Shing
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 10
• Pages of publication: 7599
• a: 18.078 ± 0.003 Å
• b: 19.791 ± 0.004 Å
• c: 27.758 ± 0.005 Å
• α: 89.91 ± 0.004°
• β: 89.021 ± 0.003°
• γ: 64.574 ± 0.003°
• Cell volume: 8968 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1301
• Residual factor for significantly intense reflections: 0.1
• Weighted residual factors for significantly intense reflections: 0.3003
• Weighted residual factors for all reflections included in the refinement: 0.3239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No