Information card for entry 1513908

Structure parameters

• Formula: C75.32 H68.31 Cl1.98 N8 Ni2 O0.31
• Calculated formula: C75.32 H68.31 Cl1.98 N8 Ni2 O0.312
• SMILES: [Ni]123[n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc2)c1ccccc1)cc3)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)C1=c2n3[Ni]45[n]6c(C=c3cc2)ccc6=Cc2n4c(cc2)C=c2[n]5c1cc2.ClCCCl.O
• Title of publication: Silylethynyl substituents as porphyrin protecting groups for solubilization and selectivity control.
• Authors of publication: Oda, Kazuma; Akita, Masanari; Hiroto, Satoru; Shinokubo, Hiroshi
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 1818 - 1821
• a: 11.636 ± 0.002 Å
• b: 15.963 ± 0.003 Å
• c: 19.746 ± 0.004 Å
• α: 102.414 ± 0.002°
• β: 101.791 ± 0.002°
• γ: 108.945 ± 0.002°
• Cell volume: 3235.3 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No