Information card for entry 7001381

Structure parameters

• Common name: manuscript number B901192G
• Chemical name: manuscript number B901192G
• Formula: C22 H41 N Ni O P2 S
• Calculated formula: C22 H41 N Ni O P2 S
• SMILES: [Ni]1(Sc2ccc(NC(=O)C(C)(C)C)cc2)([P](CC[P]1(CC)CC)(CC)CC)C
• Title of publication: Synthetic analogs for evaluating the influence of N‒H⋯S hydrogen bonds on the formation of thioester in acetyl coenzyme a synthase
• Authors of publication: Ariyananda, Piyal W. G.; Kieber-Emmons, Matthew T.; Yap, Glenn P. A.; Riordan, Charles G.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 22
• Pages of publication: 4359 - 4369
• a: 12.256 ± 0.002 Å
• b: 11.7385 ± 0.0019 Å
• c: 17.325 ± 0.003 Å
• α: 90°
• β: 90.552 ± 0.002°
• γ: 90°
• Cell volume: 2492.4 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No