Information card for entry 4116216

Structure parameters

• Chemical name: 8*5.25 MeOH
• Formula: C85.25 H84 Co2 N4 O10.25 Zn
• Calculated formula: C85.25 H78 Co2 N4 O10.25 Zn
• SMILES: [Zn]123([n]4c5C(=c6n3c(=C(c3[n]2c(=C(c2n1c(C(=c4cc5)c1c(cc(cc1C)C)C)cc2)c1cccc2cccc(c12)C(=O)[O-])cc3)c1c(cc(cc1C)C)C)cc6)c1cccc2cccc(c12)C(=O)[O-])[OH2].[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.[Co]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.CO.CO.CO.CO.CO.CO
• Title of publication: Porphodimethene-Porphyrin Interconversion: A Tetrapyrrolic Redox-Switchable Macrocycle
• Authors of publication: Michael Harmjanz; Hubert S. Gill; Michael J. Scott
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 10476 - 10477
• a: 29.448 ± 0.003 Å
• b: 12.588 ± 0.0012 Å
• c: 21.842 ± 0.002 Å
• α: 90°
• β: 107.913 ± 0.002°
• γ: 90°
• Cell volume: 7704.2 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1352
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.1955
• Weighted residual factors for all reflections included in the refinement: 0.226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No