Information card for entry 4116854

Structure parameters

• Formula: C59 H55 N9 Zn
• Calculated formula: C59 H55 N9 Zn
• SMILES: c12C(c3ccc4=C(c5ccc6C(c7ccc8=C(c(cc1)n2[Zn]([n]78)([n]1ccccc1)(n56)[n]34)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C(C#N)C#N)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)=C(C#N)C#N
• Title of publication: Synthesis, Crystal Structure, and Electronic Structure of a 5,15-Dialkylideneporphyrin: A TCNQ/Porphyrin Hybrid
• Authors of publication: Iain M. Blake; Harry L. Anderson; David Beljonne; Jean-Luc Brédas; William Clegg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 10764 - 10765
• a: 28.0614 ± 0.001 Å
• b: 8.4932 ± 0.0004 Å
• c: 22.1477 ± 0.001 Å
• α: 90°
• β: 102.664 ± 0.002°
• γ: 90°
• Cell volume: 5150.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0816
• Weighted residual factors for significantly intense reflections: 0.1746
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.4848 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No