Information card for entry 7114823

Structure parameters

• Common name: Ni(II) 5,10,15,20-tetra-(3,5-di-tert-butylphenyl)ruthenocenoporphyrin
• Formula: C98 H126 N4 Ni O2 Ru
• Calculated formula: C98 H126 N4 Ni O2 Ru
• 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: 9.3626 ± 0.0005 Å
• b: 30.748 ± 0.002 Å
• c: 14.5245 ± 0.0008 Å
• α: 90°
• β: 99.793 ± 0.001°
• γ: 90°
• Cell volume: 4120.4 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1086
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1775
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No