Information card for entry 1516426

Structure parameters

• Formula: C166 H64 N12 Ni2
• Calculated formula: C166 H64 N12 Ni2
• SMILES: [Ni]123[n]4c5=C(c6n3c(C3=c7[n]2c(C(=c2n1c(=C(c4cc5)c1cccc(c1)C#CC#Cc1cccc(C4=c5[n]8[Ni]9%10n%11c(=C(c8cc5)c5ccncc5)ccc%11=C(c5[n]9c(=C(c8n%10c4cc8)c4ccncc4)cc5)c4cccc(c4)C#CC#Cc4cccc3c4)c1)cc2)c1ccncc1)cc7)cc6)c1ccncc1.Cc1ccccc1.c12c3c4c5c6c7c8c9c5c5c4c4c%10c3c3c%11c%12c%10c%10c%13c%14c%12c%12c%11c%11c(c%15c(c16)c7c1c6c8c7c8c%16c6c6c%17c%18c%16c%16c8c8c(c5c(c4%10)c8c%13c%16c%14c%18c%12c%17c%11c%15c16)c97)c23.Cc1ccccc1
• Title of publication: Anisotropic High Electron Mobility and Photodynamics of a Self-Assembled Porphyrin Nanotube Including C60Molecules
• Authors of publication: Nobukuni, Hirofumi; Tani, Fumito; Shimazaki, Yuichi; Naruta, Yoshinori; Ohkubo, Kei; Nakanishi, Tatsuaki; Kojima, Takahiko; Fukuzumi, Shunichi; Seki, Shu
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 45
• Pages of publication: 19694
• a: 36.842 ± 0.004 Å
• b: 14.498 ± 0.002 Å
• c: 24.607 ± 0.004 Å
• α: 90°
• β: 115.396 ± 0.005°
• γ: 90°
• Cell volume: 11873 ± 3 ų
• Cell temperature: 133.2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.2024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.513
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No