Information card for entry 1501885

Structure parameters

• Formula: C51 H37 N5 Ni O2
• Calculated formula: C51 H37 N5 Ni O2
• SMILES: [Ni]123n4c5=C(c6[n]1c(=C(c1n2c(cc1)C(=c1[n]3c(cc1)C(=c4c1c5C(=O)N(CCCCC)C1=O)c1ccccc1)c1ccccc1)c1ccccc1)cc6)c1ccccc1
• Title of publication: 1,3-Dioxopyrrolo[3,4-b]porphyrins: synthesis and chemistry.
• Authors of publication: Carvalho, Carla M. B.; Neves, Maria G. P. M. S.; Tomé, Augusto C; Paz, Filipe A Almeida; Silva, Artur M. S.; Cavaleiro, José A S
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 130 - 133
• a: 11.5233 ± 0.0005 Å
• b: 12.968 ± 0.0005 Å
• c: 13.3977 ± 0.0005 Å
• α: 101.394 ± 0.002°
• β: 94.514 ± 0.002°
• γ: 99.229 ± 0.002°
• Cell volume: 1924.56 ± 0.13 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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 all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No