Information card for entry 4335327

Structure parameters

• Formula: C48 H51 Ir3 S6
• Calculated formula: C48 H51 Ir3 S6
• SMILES: [Ir]12345(Sc6c(S1)cc1c(c7cc8S[Ir]9%10%11%12(Sc8cc7c7cc8S[Ir]%13%14%15%16(Sc8cc17)[c]1(C)[c]%13([c]%14([c]%15([c]%161C)C)C)C)[c]1([c]%12(C)[c]%11([c]%10([c]91C)C)C)C)c6)[c]1([c]3(C)[c]2([c]5(C)[c]41C)C)C
• Title of publication: π-Conjugated Trinuclear Group-9 Metalladithiolenes with a Triphenylene Backbone
• Authors of publication: Ryota Sakamoto; Tetsuya Kambe; Satoru Tsukada; Kenji Takada; Ken Hoshiko; Yasutaka Kitagawa; Mitsutaka Okumura; Hiroshi Nishihara
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7411 - 7416
• a: 26.94 ± 0.005 Å
• b: 12.806 ± 0.002 Å
• c: 34.583 ± 0.006 Å
• α: 90°
• β: 92.678 ± 0.003°
• γ: 90°
• Cell volume: 11918 ± 4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No