Information card for entry 4346648

Structure parameters

• Formula: C22 H40 Cl N4 Ni O1.5
• Calculated formula: C22 H40 Cl N4 Ni O1.5
• SMILES: [Ni]123([N]4(CC[N]1(CCC[N]2(CC[N]3(CCC4)C)C)C)C)C#Cc1ccccc1.[Cl-].O.O
• Title of publication: Turning a New Leaf on Metal-TMC Chemistry: Ni(II)(TMC) Acetylides.
• Authors of publication: Tyler, Sarah F.; Natoli, Sean N.; Vlaisavljevich, Bess; Fanwick, Phillip E.; Ren, Tong
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 20
• Pages of publication: 10058 - 10064
• a: 34.9992 ± 0.0014 Å
• b: 8.4194 ± 0.0003 Å
• c: 16.7834 ± 0.0005 Å
• α: 90°
• β: 93.714 ± 0.003°
• γ: 90°
• Cell volume: 4935.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No