Information card for entry 7033325

Structure parameters

• Formula: C13 H11 Br Mn N3 O3
• Calculated formula: C13 H11 Br Mn N3 O3
• SMILES: [Mn]1(Br)([n]2c(N3C=1N(C=C3)CC)cccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Exploring the effect of axial ligand substitution (X = Br, NCS, CN) on the photodecomposition and electrochemical activity of [MnX(N-C)(CO)3] complexes.
• Authors of publication: Agarwal, Jay; Stanton Iii, Charles J.; Shaw, Travis W.; Vandezande, Jonathon E.; Majetich, George F.; Bocarsly, Andrew B.; Schaefer Iii, Henry F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 5
• Pages of publication: 2122 - 2131
• a: 14.377 ± 0.0009 Å
• b: 10.7747 ± 0.0007 Å
• c: 9.6613 ± 0.0006 Å
• α: 90°
• β: 102.826 ± 0.001°
• γ: 90°
• Cell volume: 1459.27 ± 0.16 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: 0.0371
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No