Information card for entry 7112042

Structure parameters

• Formula: C18 H11 Br Mn N3 O3
• Calculated formula: C18 H11 Br Mn N3 O3
• SMILES: Br[Mn]1([n]2ccccc2c2[n]1c(ccc2)c1ncccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Manganese carbonyl terpyridyl complexes: their synthesis, characterization and potential application as CO-release molecules
• Authors of publication: Jean-Daniel Compain; Marc Bourrez; Matti Haukka; Alain Deronzier; Sylvie Chardon-Noblat
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2539
• a: 15.8469 ± 0.0003 Å
• b: 6.9983 ± 0.0001 Å
• c: 16.9166 ± 0.0003 Å
• α: 90°
• β: 115.832 ± 0.001°
• γ: 90°
• Cell volume: 1688.61 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.039
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No