Information card for entry 7039896

Structure parameters

• Chemical name: [MnBr(CO)3(triaza-adamant)]
• Formula: C16 H17 Br Mn N5 O3
• Calculated formula: C16 H17 Br Mn N5 O3
• SMILES: Br[Mn]1([n]2ccccc2C=[N]1C12CN3CN(CN(C1)C3)C2)(C#[O])(C#[O])C#[O]
• Title of publication: Light-triggered CO delivery by a water-soluble and biocompatible manganese photoCORM.
• Authors of publication: Jimenez, Jorge; Chakraborty, Indranil; Carrington, Samantha J.; Mascharak, Pradip K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 33
• Pages of publication: 13204 - 13213
• a: 7.192 ± 0.0003 Å
• b: 20.6213 ± 0.0009 Å
• c: 12.1639 ± 0.0005 Å
• α: 90°
• β: 93.643 ± 0.001°
• γ: 90°
• Cell volume: 1800.36 ± 0.13 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.1436
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No