Information card for entry 7033328

Structure parameters

• Formula: C17 H13 Br Mn N3 O3
• Calculated formula: C17 H13 Br Mn N3 O3
• SMILES: [Mn]1(Br)([n]2c(N3C=1N(c1ccccc31)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: 7.9754 ± 0.0009 Å
• b: 8.7199 ± 0.001 Å
• c: 12.8037 ± 0.0015 Å
• α: 83.171 ± 0.002°
• β: 84.768 ± 0.002°
• γ: 79.192 ± 0.002°
• Cell volume: 866.26 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No