Information card for entry 7108627

Structure parameters

• Formula: C104 H84 I2 N12 Ni2 O2 Pd
• Calculated formula: C104 H84 I2 N12 Ni2 O2 Pd
• SMILES: c12=C(c3n4c(C(=c5[n]6c(C(=c7ccc8=C(c(cc1)[n]2[Ni]46n78)N1C(N(c2c1cccc2)CCCC)=[Pd](I)(I)=C1N(C2=c4ccc6=C(c7[n]8c(=C(c9n%10c(C(=c%11ccc2[n]%11[Ni]8%10n46)c2ccc(cc2)C)cc9)c2ccc(OC)cc2)cc7)c2ccc(cc2)C)c2ccccc2N1CCCC)c1ccc(cc1)C)cc5)c1ccc(cc1)OC)cc3)c1ccc(cc1)C
• Title of publication: Carbene spacers in bis-porphyrinic scaffolds
• Authors of publication: Julien Haumesser; Jean-Paul Gisselbrecht; Jean Weiss; Romain Ruppert
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11653
• a: 16.311 ± 0.003 Å
• b: 26.899 ± 0.005 Å
• c: 13.696 ± 0.002 Å
• α: 90°
• β: 109.885 ± 0.004°
• γ: 90°
• Cell volume: 5650.8 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1655
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.2348
• Weighted residual factors for all reflections included in the refinement: 0.2684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No