Information card for entry 4343239

Structure parameters

• Common name: MacLean_NLM_1_045
• Formula: C40 H41 Br Mn N3 O P2
• Calculated formula: C40 H41 Br Mn N3 O P2
• SMILES: [Br-].[Mn]1234([P](CCC[N]2=C(C)c2[n]3c(ccc2)C(=[N]4CCC[P]1(c1ccccc1)c1ccccc1)C)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Carbon Dioxide Promoted H(+) Reduction Using a Bis(imino)pyridine Manganese Electrocatalyst.
• Authors of publication: Mukhopadhyay, Tufan K.; MacLean, Nicholas L.; Gan, Lu; Ashley, Daniel C.; Groy, Thomas L.; Baik, Mu-Hyun; Jones, Anne K.; Trovitch, Ryan J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 4475 - 4482
• a: 20.9017 ± 0.0011 Å
• b: 15.6536 ± 0.0008 Å
• c: 21.5227 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7041.9 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No