Information card for entry 7111280

Structure parameters

• Formula: C49 H36 N5 Ni O0.5
• Calculated formula: C49 H35 N5 Ni O0.53
• Title of publication: Inner C-cyanide addition and nucleophilic addition to Ni(ii) N-confused porphyrinsElectronic supplementary information (ESI) available: UV-vis spectra of 1 with and without NaOCH3. See http://www.rsc.org/suppdata/cc/b2/b211990k/
• Authors of publication: Xiao, Ziwei; Patrick, Brian O.; Dolphin, David
• Journal of publication: Chemical Communications
• Year of publication: 2003
• Journal issue: 9
• Pages of publication: 1062
• a: 9.7125 ± 0.001 Å
• b: 14.3732 ± 0.0015 Å
• c: 14.0565 ± 0.0015 Å
• α: 94.72 ± 0.01°
• β: 77.44 ± 0.01°
• γ: 76.15 ± 0.01°
• Cell volume: 1840.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.134
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No