Information card for entry 7128923

Structure parameters

• Formula: C131.5 H143.5 Cl10.5 N8 Ni2 S
• Calculated formula: C131.5 H143.5 Cl10.5 N8 Ni2 S
• SMILES: c12c3c4ccc5C(=c6ccc7C(=c8ccc9=C(c(cc1c1c3c3c%10c%11c(cc%12=C(c%13ccc%14=C(c%15ccc%16C(=c%17ccc%10[n]%17[Ni](n%11%12)([n]%13%14)n%15%16)c%10cc(cc(c%10)C(C)(C)C)C(C)(C)C)c%10cc(cc(c%10)C(C)(C)C)C(C)(C)C)c%10cc(cc(c%10)C(C)(C)C)C(C)(C)C)c3s1)[n]2[Ni](n89)([n]67)n45)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis of thiophene-fused porphyrin dimers as effective π-extended helical chromophores.
• Authors of publication: Nishimura, Issei; Higashino, Tomohiro; Imahori, Hiroshi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 75
• Pages of publication: 9606 - 9609
• a: 19.922 ± 0.004 Å
• b: 20.19 ± 0.005 Å
• c: 21.414 ± 0.003 Å
• α: 69.72 ± 0.015°
• β: 63.048 ± 0.012°
• γ: 80.939 ± 0.017°
• Cell volume: 7202 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2511
• Residual factor for significantly intense reflections: 0.1317
• Weighted residual factors for significantly intense reflections: 0.282
• Weighted residual factors for all reflections included in the refinement: 0.3652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No