Information card for entry 1568565

Structure parameters

• Formula: C175 H168 N31 O35.5 Se
• Calculated formula: C173.5 H92.5 N31 O35.5 Se
• SMILES: [Se](c1c2cccc(NC(=O)CCOCCOCCNC(=O)c3nc4c(NC(=O)c5nc6c(NC(=O)c7nc(cc(O)c7)CNC(=O)c7nc8c(NC(=O)c9nc%10c(NC(=O)c%11nc%12c(NC(=O)c%13nc%14c(N(=O)=O)cccc%14c(c%13)OCC(C)C)cccc%12c(O)c%11)cccc%10c(c9)OCC(C)C)cccc8c(c7)OCC(C)C)cccc6c(c5)OCC(C)C)cccc4c(O)c3)c2nc(C(=O)Nc2cccc3c2nc(C(=O)Nc2cccc4c2nc(cc4OCC(C)C)C(=O)Nc2cccc4c2nc(C(=O)NCc2nc(C(=O)Nc5cccc6c5nc(C(=O)Nc5cccc7c5nc(cc7O)C(=O)OC)cc6OCC(C)C)cc(O)c2)cc4OCC(C)C)cc3O)c1)C.O.O.O.CC#N.CC#N
• Title of publication: An abiotic, tetrameric, eight-helix bundle.
• Authors of publication: Menke, Friedericke S.; Wicher, Barbara; Allmendinger, Lars; Maurizot, Victor; Huc, Ivan
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 14
• Pages of publication: 3742 - 3751
• a: 27.1355 ± 0.0006 Å
• b: 29.0697 ± 0.0006 Å
• c: 33.4936 ± 0.0007 Å
• α: 67.428 ± 0.002°
• β: 80.522 ± 0.002°
• γ: 62.942 ± 0.002°
• Cell volume: 21724.7 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1722
• Residual factor for significantly intense reflections: 0.1553
• Weighted residual factors for significantly intense reflections: 0.4558
• Weighted residual factors for all reflections included in the refinement: 0.4739
• Goodness-of-fit parameter for all reflections included in the refinement: 2.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No