Information card for entry 4083726

Structure parameters

• Formula: C98 H82 Cl12 I2 N14 Ni2 O2 Pd
• Calculated formula: C98 H82 Cl12 I2 N14 Ni2 O2 Pd
• SMILES: c12n3[Ni]45n6c(=C(c7ccc(=C(c3cc2)c2ccc(cc2)C)[n]57)c2ccc(OC)cc2)ccc6=C(c2[n]4c(=C1N1N=CN(C1=[Pd](I)(I)=C1N(N=CN1CCCC)C1=c3ccc4=C(c5ccc6=C(c7n8c(cc7)C(=c7[n](c1cc7)[Ni]8(n34)[n]56)c1ccc(cc1)C)c1ccc(OC)cc1)c1ccc(cc1)C)CCCC)cc2)c1ccc(cc1)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Synthesis and Electrochemical Studies of Porphyrin Dimers Linked by Metallocarbenes
• Authors of publication: Haumesser, Julien; Gisselbrecht, Jean-Paul; Karmazin-Brelot, Lydia; Bailly, Corinne; Weiss, Jean; Ruppert, Romain
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 18
• Pages of publication: 4923
• a: 11.2733 ± 0.0004 Å
• b: 13.0163 ± 0.0005 Å
• c: 17.8311 ± 0.0007 Å
• α: 82.66 ± 0.001°
• β: 80.16 ± 0.001°
• γ: 84.011 ± 0.001°
• Cell volume: 2547.73 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No