Information card for entry 4037452

Structure parameters

• Formula: C53.794 H48.186 N4 Ni S
• Calculated formula: C53.794 H48.186 N4 Ni S
• SMILES: C12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=C(C(=C)SC1=C)N2[Ni]([n]34)([n]78)n56)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.CCCCCC.CCCCCC
• Title of publication: Fusion and Desulfurization Reactions of Thiomorpholinochlorins.
• Authors of publication: Sharma, Meenakshi; Banerjee, Subhadeep; Zeller, Matthias; Brückner, Christian
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 24
• Pages of publication: 12350 - 12356
• a: 41.282 ± 0.0005 Å
• b: 41.282 ± 0.0005 Å
• c: 14.1626 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20902.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No