Information card for entry 1502224

Structure parameters

• Formula: C72 H65 F15 N8 Ni O10
• Calculated formula: C72 H65 F15 N8 Ni O10
• SMILES: [Ni]123n4c5=C(c6ccc(cc6)C(C)(C)C)c6[n]1c(=C(c1n2c(C(=c2[n]3c(C(=c4c3c5[nH]cn3)c3ccc(cc3)C(C)(C)C)cc2)c2ccc(cc2)C(C)(C)C)cc1)c1ccc(cc1)C(C)(C)C)c1c6[nH]cn1.FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)[O-].FC(F)(F)C(=O)O.FC(F)(F)C(=O)O.FC(F)(F)C(=O)O
• Title of publication: Stepwise fusion of porphyrin β,β'-pyrrolic positions to imidazole rings.
• Authors of publication: Lo, Mamadou; Lefebvre, Jean-François; Leclercq, Dominique; van der Lee, Arie; Richeter, Sébastien
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 3110 - 3113
• a: 12.1781 ± 0.0003 Å
• b: 18.093 ± 0.0004 Å
• c: 18.6755 ± 0.0004 Å
• α: 94.0274 ± 0.0017°
• β: 108.251 ± 0.0019°
• γ: 99.0435 ± 0.0017°
• Cell volume: 3827.91 ± 0.16 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections: 0.1034
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9552
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No