Information card for entry 4037790

Structure parameters

• Common name: 345TMTSubPz
• Formula: C76 H79 B N6 O19
• Calculated formula: C76 H79 B N6 O19
• SMILES: [B]12([n]3c4c(c(c3=Nc3c(c(c(n13)N=c1c(c(c(n21)=N4)c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)OC)c1cc(c(c(c1)OC)OC)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: 11.5995 ± 0.0003 Å
• b: 17.9668 ± 0.0004 Å
• c: 37.0913 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7730 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1338
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.263
• Weighted residual factors for all reflections included in the refinement: 0.3011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No