Information card for entry 4037789

Structure parameters

• Common name: EC3-metoxiSubPz
• Formula: C64 H55 B N6 O7
• Calculated formula: C64 H55 B N6 O7
• SMILES: [B]12([n]3c4c(c(c3=Nc3c(c(c(n13)N=c1c(c(c(n21)=N4)c1cc(ccc1)OC)c1cc(ccc1)OC)c1cc(ccc1)OC)c1cc(ccc1)OC)c1cc(ccc1)OC)c1cc(ccc1)OC)Oc1ccc(cc1)C(C)(C)C
• Title of publication: Expanding the Subporphyrazine chromophore by conjugation of phenylene and vinylene substituents: Rainbow SubPzs.
• Authors of publication: Caballero, Esmeralda; Guzman, David; Torres, Tomás; Rodriguez-Morgade, M Salome
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 11.4506 ± 0.0002 Å
• b: 21.5684 ± 0.0005 Å
• c: 22.2284 ± 0.0005 Å
• α: 90°
• β: 102.738 ± 0.001°
• γ: 90°
• Cell volume: 5354.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1989
• Weighted residual factors for all reflections included in the refinement: 0.2489
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No