Information card for entry 7109411

Structure parameters

• Formula: C49 H25 N5 Zn
• Calculated formula: C49 H25 N5 Zn
• SMILES: [Zn]123(n4c5=C6c7[n]3c3=C(c8n2c(C2=c9[n]1c1C(=c4cc5)c4c(c1c9c1c2cccc1)cccc4)cc8)c1c(c3c7c2c6cccc2)cccc1)[n]1ccccc1
• Title of publication: Multiply-fused porphyrins-effects of extended pi-conjugation on the optical and electrochemical properties
• Authors of publication: Tomoya Ishizuka; Yuta Saegusa; Yoshihito Shiota; Kazuhisa Ohtake; Kazunari Yoshizaw; Takahiko Kojima
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5939
• a: 13.62 ± 0.0015 Å
• b: 16.327 ± 0.0018 Å
• c: 16.8358 ± 0.0019 Å
• α: 90°
• β: 94.124 ± 0.002°
• γ: 90°
• Cell volume: 3734.1 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.087
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No