Information card for entry 7101932

Structure parameters

• Formula: C130 H132 Cl12 I2 N12 Ni2 Pd
• Calculated formula: C130 H132 Cl12 I2 N12 Ni2 Pd
• SMILES: C1(N(c2c(c3n4c2C(=c2ccc5C(=c6ccc7=C(c8ccc(=C3c3ccc(cc3)C(C)(C)C)[n]8[Ni]4(n67)[n]25)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)N1C)C)=[Pd](=C1N(C)c2c(c3=C(c4ccc5=C(c6ccc7C(=c8ccc9C(=c2n3[Ni]([n]89)(n67)[n]45)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)N1C)(I)I.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis and structural characterisation of the first N-heterocyclic carbene ligand fused to a porphyrin.
• Authors of publication: Richeter, Sébastien; Hadj-Aïssa, Aurélie; Taffin, Céline; van der Lee, Arie; Leclercq, Dominique
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 21
• Pages of publication: 2148 - 2150
• a: 22.1838 ± 0.0007 Å
• b: 9.9174 ± 0.0004 Å
• c: 31.4826 ± 0.0013 Å
• α: 90°
• β: 103.73 ± 0.004°
• γ: 90°
• Cell volume: 6728.4 ± 0.5 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 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: 0.263
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0521
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No