Information card for entry 7001378

Structure parameters

• Common name: manuscript number B901192G
• Chemical name: manuscript number B901192G
• Formula: C17 H32 Ni P2 S
• Calculated formula: C17 H32 Ni P2 S
• SMILES: [Ni]1([P](CC[P]1(CC)CC)(CC)CC)(Sc1ccccc1)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: 33.934 ± 0.003 Å
• b: 68.417 ± 0.009 Å
• c: 6.7986 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15784 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0219
• Weighted residual factors for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No