Information card for entry 7109409

Structure parameters

• Formula: C44 H24 N4 Zn
• Calculated formula: C44 H24 N4 Zn
• SMILES: [Zn]123[n]4c5=C6c7n3c(C(=c3[n]2c(C(=c2n1c1=C(c4cc5)c4c(c1c2)cccc4)c1ccccc1)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: 13.9576 ± 0.0014 Å
• b: 8.0178 ± 0.0008 Å
• c: 25.842 ± 0.003 Å
• α: 90°
• β: 98.153 ± 0.001°
• γ: 90°
• Cell volume: 2862.7 ± 0.5 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No