Information card for entry 2020748

Structure parameters

• Chemical name: Tricarbonylchlorido[2-(pyridin-2-yl)-1,3-benzothiazole-κ^2^<i>N</i>,<i>N</i>']manganese(I)
• Formula: C15 H8 Cl Mn N2 O3 S
• Calculated formula: C15 H8 Cl Mn N2 O3 S
• SMILES: [Mn]1(Cl)([n]2c(sc3c2cccc3)c2[n]1cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and structures of photoactive manganese‒carbonyl complexes derived from 2-(pyridin-2-yl)-1,3-benzothiazole and 2-(quinolin-2-yl)-1,3-benzothiazole
• Authors of publication: Stenger-Smith, Jenny; Chakraborty, Indranil; Carrington, Samantha; Mascharak, Pradip
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• a: 15.008 ± 0.003 Å
• b: 11.798 ± 0.003 Å
• c: 9.0384 ± 0.0019 Å
• α: 90°
• β: 106.756 ± 0.002°
• γ: 90°
• Cell volume: 1532.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1304
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes