Information card for entry 7114167

Structure parameters

• Formula: C110 H134 N12 O11 Zn2
• Calculated formula: C110 H124 N12 O11 Zn2
• SMILES: [Zn]123[n]4c5=C(c6n1c1c7c8n2c(C(=c2[n]3c(C(c4cc5)=C(C#N)C#N)cc2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc8c2c3n4[Zn]58n9c(C(=c%10[n]5c(C(c5[n]8c(=C(c4c2)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc5)=C(C#N)C#N)cc%10)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc(c1c6)c9c73)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.OC.OC.OC.OC.OC.OC.OC.O.O.O.OC
• Title of publication: Fusion and planarization of a quinoidal porphyrin dimerElectronic supplementary information (ESI) available: synthetic procedures. See http://www.rsc.org/suppdata/cc/b2/b204265g/
• Authors of publication: Blake, Iain M.; Krivokapic, Alexander; Katterle, Martin; Anderson, Harry L.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 16
• Pages of publication: 1662
• a: 14.6863 ± 0.0002 Å
• b: 17.3636 ± 0.0002 Å
• c: 22.3909 ± 0.0003 Å
• α: 110.264 ± 0.0004°
• β: 98.4021 ± 0.0004°
• γ: 96.5091 ± 0.0009°
• Cell volume: 5215.58 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0537
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No