Information card for entry 4035379

Structure parameters

• Formula: C13 H16 Br Mn N2 O3 S
• Calculated formula: C13 H16 Br Mn N2 O3 S
• SMILES: [Br-].[Mn]12([S](CC)CC[NH]2Cc2[n]1cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Selective Synthesis of 2-Substituted and 1,2-Disubstituted Benzimidazoles Directly from Aromatic Diamines and Alcohols Catalyzed by Molecularly Defined Nonphosphine Manganese(I) Complex.
• Authors of publication: Das, Kalicharan; Mondal, Avijit; Srimani, Dipankar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9553 - 9560
• a: 7.9663 ± 0.0016 Å
• b: 14.83 ± 0.003 Å
• c: 14.187 ± 0.002 Å
• α: 90°
• β: 96.629 ± 0.018°
• γ: 90°
• Cell volume: 1664.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2034
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.2151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No