Information card for entry 4022269

Structure parameters

• Formula: C46 H31 Br N4 Ni
• Calculated formula: C45.4 H29.8 Br0.7 N4 Ni
• SMILES: [Ni]123[n]4c5=C(c6c3c(C(=c3[n]1c(C(=c1n2c(=C(c4cc5)c2ccccc2)cc1)c1ccccc1)cc3)c1ccccc1)n(c6)CCBr)c1ccccc1
• Title of publication: Alkylation of the Inverted Porphyrin Nickel(II) Complex by Dihalogenalkanes: Formation of Monomeric and Dimeric Derivatives
• Authors of publication: Izabela Schmidt; Piotr J. Chmielewski; Zbigniew Ciunik
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2002
• Journal volume: 67
• Pages of publication: 8917 - 8927
• a: 9.9916 ± 0.0009 Å
• b: 12.6105 ± 0.0011 Å
• c: 14.2706 ± 0.0017 Å
• α: 96.515 ± 0.009°
• β: 106.851 ± 0.009°
• γ: 94.268 ± 0.007°
• Cell volume: 1698.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.1941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No