Information card for entry 4063587

Structure parameters

• Formula: C56 H46 Cl N3 Pd
• Calculated formula: C56 H46 Cl N3 Pd
• SMILES: [Pd]12(Cl)[n]3c4ccc3C(=c3n1c(=C(c1[n]2c(=C(c2ccc(c5c2cccc5)C=4c2ccccc2)c2ccccc2)cc1)c1ccccc1)cc3)c1ccccc1.CCCCCC
• 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: 11.621 ± 0.0004 Å
• b: 12.322 ± 0.0004 Å
• c: 16.998 ± 0.0004 Å
• α: 90.04 ± 0.002°
• β: 106.48 ± 0.003°
• γ: 110.49 ± 0.003°
• Cell volume: 2172.76 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.066
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No