Information card for entry 4063586

Structure parameters

• Common name: 21-formyl-21-carbaporphyrin
• Formula: C57 H39 N3 O Pd
• Calculated formula: C57 H39 N3 O Pd
• SMILES: [Pd]1234n5c6C(=c7[n]1c(C(=C1c8c(C(=C(c9[n]2c(=C(c5cc6)c2ccccc2)cc9)c2ccccc2)C31[CH]4=O)cccc8)c1ccccc1)cc7)c1ccccc1.c1ccccc1C
• Title of publication: Conformational Flexibility of 1,4-Naphthiporphyrin Promotes a Palladium-Mediated Contraction of Naphthalene to Isoindene
• Authors of publication: Szyszko, Bartosz; Latos-Grażyński, Lechosław
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 16
• Pages of publication: 4354
• a: 14.3122 ± 0.0009 Å
• b: 19.156 ± 0.0019 Å
• c: 19.189 ± 0.003 Å
• α: 90°
• β: 128.812 ± 0.009°
• γ: 90°
• Cell volume: 4099.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0397
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No