Information card for entry 7109410

Structure parameters

• Formula: C44 H22 N4 Zn
• Calculated formula: C44 H22 N4 Zn
• SMILES: [Zn]123n4c5=C6c7[n]3c(=C(c3n2c(C2=c8[n]1c1C(=c4cc5)c4c(c1c8c1c2cccc1)cccc4)cc3)c1ccccc1)cc7c1c6cccc1
• 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: 8.01 ± 0.004 Å
• b: 13.436 ± 0.006 Å
• c: 26.359 ± 0.011 Å
• α: 90°
• β: 97.647 ± 0.006°
• γ: 90°
• Cell volume: 2812 ± 2 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: 0.1588
• Residual factor for significantly intense reflections: 0.0814
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No