Information card for entry 4037453

Structure parameters

• Formula: C47 H32 Cl2 N4 Ni S
• Calculated formula: C47 H32 Cl2 N4 Ni S
• SMILES: C12=C3[C@](c4c2cccc4)(C)S[C@]2(C4=C(c5ccc6=C(c7ccc8C(=c9ccc1[n]9[Ni](N34)([n]56)n78)c1ccccc1)c1ccccc1)c1c2cccc1)C.C(Cl)Cl.C12=C3[C@@](c4c2cccc4)(C)S[C@@]2(C4=C(c5ccc6=C(c7ccc8C(=c9ccc1[n]9[Ni](N34)([n]56)n78)c1ccccc1)c1ccccc1)c1c2cccc1)C.C(Cl)Cl
• 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: 13.8085 ± 0.0004 Å
• b: 19.1276 ± 0.0003 Å
• c: 14.6014 ± 0.0004 Å
• α: 90°
• β: 108.452 ± 0.002°
• γ: 90°
• Cell volume: 3658.3 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No