Information card for entry 7032603

Structure parameters

• Formula: C46 H41 Cl N4 Ni
• Calculated formula: C46 H41 Cl N4 Ni
• SMILES: [Ni]123[n]4c5=C(Cl)c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(cc1)C)cc2)c1ccccc1)cc3)c1ccc(cc1)C)cc6.CCCCCC
• Title of publication: Versatile redox reactivity of triaryl-meso-substituted Ni(ii) porphyrin.
• Authors of publication: Dimé, Abdou K D; Devillers, Charles H.; Cattey, Hélène; Lucas, Dominique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 39
• Pages of publication: 14554 - 14564
• a: 11.3951 ± 0.0003 Å
• b: 13.5257 ± 0.0005 Å
• c: 13.7389 ± 0.0005 Å
• α: 109.812 ± 0.001°
• β: 106.495 ± 0.002°
• γ: 100.456 ± 0.002°
• Cell volume: 1817.43 ± 0.11 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 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: 0.0844
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No