Information card for entry 4025379

Structure parameters

• Formula: C49 H39 Cl3 N4 Ni
• Calculated formula: C49 H39 Cl3 N4 Ni
• SMILES: [Ni]123n4c5=Cc6[n]3c(=Cc3n2c(C=c2[n]1c(C=c4c1c5c4ccc5ccc7ccc8ccc1c1c8c7c5c41)c(CC)c2C)c(CC)c3CC)c(C)c6CC.C(Cl)(Cl)Cl
• Title of publication: Porphyrin on a Half-Shell! Synthesis and Characterization of Corannulenoporphyrins
• Authors of publication: Holly Boedigheimer; Gregory M. Ferrence; Timothy D. Lash
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2518 - 2527
• a: 32.288 ± 0.011 Å
• b: 13.621 ± 0.004 Å
• c: 20.774 ± 0.007 Å
• α: 90°
• β: 122.411 ± 0.006°
• γ: 90°
• Cell volume: 7713 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1686
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1424
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No