Information card for entry 4345168

Structure parameters

• Formula: C92 H80 N8 Pd2
• Calculated formula: C92 H80 N8 Pd2
• SMILES: c1(c2C(c3ccccc3)=c3n4c(=C(c5ccccc5)c5[n]6[Pd]74[n]2n2c1C(=c1n4[Pd]82[n]2c(c(c(C(=c6c(c5CC)CC)c5ccccc5)n72)c2ccccc2)C(=c2[n]8c(c(c2CC)CC)C(=c4c(c1CC)CC)c1ccccc1)c1ccccc1)c1ccccc1)c(c3CC)CC)c1ccccc1
• Title of publication: Reaching across the Divide: How Monometalation of One Binding Pocket Affects the Empty Binding Pocket in a Siamese-Twin Porphyrin Palladium Complex.
• Authors of publication: Vogel, Anastasia; Dechert, Sebastian; Brückner, Christian; Meyer, Franc
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 2221 - 2232
• a: 35.2667 ± 0.001 Å
• b: 11.9903 ± 0.0005 Å
• c: 25.8605 ± 0.0007 Å
• α: 90°
• β: 127.407 ± 0.002°
• γ: 90°
• Cell volume: 8686.4 ± 0.5 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No