Information card for entry 7109408

Structure parameters

• Formula: C48 H34 N4 O Zn
• Calculated formula: C48 H33 N4 O Zn
• SMILES: [Zn]123([O]4CCCC4)n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c1C(=c4cc5)c4c(c1c2)cccc4)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1
• 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: 10.995 ± 0.003 Å
• b: 13.281 ± 0.004 Å
• c: 13.404 ± 0.004 Å
• α: 92.598 ± 0.004°
• β: 108.215 ± 0.004°
• γ: 99.61 ± 0.004°
• Cell volume: 1823.2 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1191
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2095
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No