Information card for entry 7114822

Structure parameters

• Formula: C174 H206 N8 Ni2
• Calculated formula: C174 H206 N8 Ni2
• SMILES: [Ni]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c1c5[C@@H](C(=C1)C)[C@H]1c4c5=C(c7[n]8[Ni]9%10n5c(=C(c5cc(cc(c5)C(C)(C)C)C(C)(C)C)c5[n]9c(=C(c9cc(cc(c9)C(C)(C)C)C(C)(C)C)c9n%10c(cc9)C(=c8cc7)c7cc(cc(c7)C(C)(C)C)C(C)(C)C)cc5)c4C=C1C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.c1ccccc1C.c1ccccc1C.[Ni]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4c1c5[C@H](C(=C1)C)[C@@H]1c4c5=C(c7[n]8[Ni]9%10n5c(=C(c5cc(cc(c5)C(C)(C)C)C(C)(C)C)c5[n]9c(=C(c9cc(cc(c9)C(C)(C)C)C(C)(C)C)c9n%10c(cc9)C(=c8cc7)c7cc(cc(c7)C(C)(C)C)C(C)(C)C)cc5)c4C=C1C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C.c1ccccc1C.c1ccccc1C
• Title of publication: β,β′-Fused metallocenoporphyrinsElectronic supplementary information (ESI) available: molecular structure of 10. See http://www.rsc.org/suppdata/cc/b1/b107732e/
• Authors of publication: Wang, Hong J. H.; Jaquinod, Laurent; Nurco, Daniel J.; Vicente, M. Graça H.; Smith, Kevin M.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 24
• Pages of publication: 2646
• a: 26.7781 ± 0.0015 Å
• b: 15.9648 ± 0.0008 Å
• c: 36.4993 ± 0.0019 Å
• α: 90°
• β: 101.885 ± 0.003°
• γ: 90°
• Cell volume: 15269.2 ± 1.4 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• 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: 0.1849
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.2697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No