Information card for entry 1518615

Structure parameters

• Formula: C52 H50 N4 Ni O2
• Calculated formula: C52 H50 N4 Ni O2
• SMILES: [Ni]123[n]4c5ccc4=Cc4n1c(cc4)C1=c4[n]2c(cc4)C=c2n3c(=C5c3cc(ccc3OCc3c(c(c(c(c3C)C)COc3c1cc(cc3)C(C)(C)C)C)C)C(C)(C)C)cc2
• Title of publication: Chiral and achiral basket-handle porphyrins: short synthesis and stereostructures of these versatile building blocks.
• Authors of publication: Gehrold, Andreas C.; Bruhn, Torsten; Schneider, Heidi; Radius, Udo; Bringmann, Gerhard
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 210 - 213
• a: 18.2078 ± 0.0017 Å
• b: 16.5273 ± 0.0017 Å
• c: 14.8317 ± 0.0014 Å
• α: 90°
• β: 98.447 ± 0.003°
• γ: 90°
• Cell volume: 4414.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0795
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No