Information card for entry 7001375

Structure parameters

• Common name: manuscript number B901192G
• Chemical name: manuscript number B901192G
• Formula: C33 H32 Ni P2 S
• Calculated formula: C33 H32 Ni P2 S
• SMILES: [Ni]1(Sc2ccccc2)([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)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: 9.055 ± 0.006 Å
• b: 26.163 ± 0.018 Å
• c: 12.56 ± 0.009 Å
• α: 90°
• β: 102.619 ± 0.01°
• γ: 90°
• Cell volume: 2904 ± 3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No