Information card for entry 1574476

Structure parameters

• Formula: C100 H68 N20 O124 Si4 W36
• Calculated formula: C100 H68 N20 O124 Si4 W36
• SMILES: [W]1234([O]5[W]6(=O)(O[W]78([O]9[W]%10(=O)(O[W]%11%12([O]%13[W](=O)(O1)(O%11)(O[W]1%11([O]%14([W](O%12)(O%10)(O1)(O[W]%14(O8)(O6)(O%11)=O)=O)[Si]59%13)(O3)=O)=O)(=O)[n]1ccc(C3=c5[nH]c(=C6c8nc(=C9c%10[nH]c(cc%10)C(=c%10nc3cc%10)c3cc[n]([W]%10%11%12([O]%13[W]%14(=O)(O%11)(O[W]%11%15([O]%16[W]%17(=O)(O%11)(O[W]%11%18([O]%19[W](=O)(O%11)(O%10)(O[W]%10%11([O]%20([W](O%18)(O%17)(O%10)(O[W]%20(O%14)(O%15)(O%11)=O)=O)[Si]%13%16%19)(O%12)=O)=O)(=O)[n]%10ccc(C%11=c%12[nH]c(=C(c%13nc(=C(c%14[nH]c(cc%14)C(=c%14nc%11cc%14)c%11cc[n]([W]%14%15%16([O]%17[W]%18(=O)(O[W]%19%20([O]%21[W]%22(=O)(O[W]%23%24([O]%25[W](=O)(O%14)(O%23)(O[W]%14%23([O]%26([W](O%24)(O%22)(O%14)(O[W]%26(O%20)(O%18)(O%23)=O)=O)[Si]%17%21%25)(O%16)=O)=O)(=O)[n]%14ccc9cc%14)(O%19)=O)(=O)[n]9ccccc9)(O%15)=O)=O)cc%11)c9cc[n]([W]%11%14%15([O]%16[W]%17(=O)(O%11)(O[W]%11%18([O]%19[W]%20(=O)(O%11)(O[W]%11%21([O]%22[W](=O)(O%11)(O%14)(O[W]%11%14([O]%23([W](O%17)(O%18)(O%11)(O[W]%23(O%20)(O%21)(O%14)=O)=O)[Si]%16%19%22)(O%15)=O)=O)(=O)[n]%11ccccc%11)=O)(=O)[n]%11ccc6cc%11)=O)=O)cc9)cc%13)c6cc[n]4cc6)cc%12)cc%10)=O)(=O)[n]4ccccc4)=O)=O)cc3)cc8)cc5)cc1)(O7)=O)(=O)[n]1ccccc1)(O2)=O)=O
• Title of publication: Engineering cofacial porphyrin dimers using lacunary polyoxotungstates
• Authors of publication: Yamaguchi, Masahiro; Yonesato, Kentaro; Shioya, Kaito; Li, Chifeng; Murata, Kei; Ishii, Kazuyuki; Yamaguchi, Kazuya; Suzuki, Kosuke
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 9178 - 9185
• a: 28.75606 ± 0.00013 Å
• b: 31.5544 ± 0.0002 Å
• c: 34.30222 ± 0.00019 Å
• α: 66.2043 ± 0.0006°
• β: 85.0443 ± 0.0004°
• γ: 69.9358 ± 0.0005°
• Cell volume: 26701.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.4132 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No