Information card for entry 7706758

Structure parameters

• Formula: C30 H21 Br Mn N3 O5
• Calculated formula: C30 H21 Br Mn N3 O5
• SMILES: Br[Mn]1([n]2c(c3c(NC(=O)c4ccccc4)cccc3)cccc2c2[n]1c1c(cc2)cccc1)(C#[O])(C#[O])C#[O].O
• Title of publication: A bio-inspired mononuclear manganese catalyst for high-rate electrochemical hydrogen production.
• Authors of publication: Yang, Jie; He, Shuanglin; Wu, Qianqian; Zhang, Ping; Chen, Lin; Huang, Fang; Li, Fei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 14
• Pages of publication: 4783 - 4788
• a: 7.1335 ± 0.0003 Å
• b: 27.4408 ± 0.001 Å
• c: 13.427 ± 0.0006 Å
• α: 90°
• β: 91.758 ± 0.004°
• γ: 90°
• Cell volume: 2627.08 ± 0.19 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 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: 0.103
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2187
• Weighted residual factors for all reflections included in the refinement: 0.2433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No