Information card for entry 7104680

Structure parameters

• Formula: C144 H106 N4 O5
• Calculated formula: C144 H106 N4 O5
• SMILES: O=C([O-])c1cc2cc3ccccc3cc2cc1.O=C([O-])c1ccc2cc3ccccc3cc2c1.OC.[nH+]1c2=C(c3[nH]c(C(=c4[nH+]c(C(=c5[nH]c(c(c5c5ccccc5)c5ccccc5)=C(c1c(c2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c(c4c1ccccc1)c1ccccc1)c1ccccc1)c(c3c1ccccc1)c1ccccc1)c1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1
• Title of publication: Crystal structures and properties of a monoprotonated porphyrin.
• Authors of publication: Honda, Tatsuhiko; Kojima, Takahiko; Fukuzumi, Shunichi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 33
• Pages of publication: 4994 - 4996
• a: 18.383 ± 0.001 Å
• b: 20.782 ± 0.001 Å
• c: 29.219 ± 0.001 Å
• α: 90°
• β: 103.722 ± 0.001°
• γ: 90°
• Cell volume: 10844.1 ± 0.9 ų
• Cell temperature: 123 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 significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71074 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No