Information card for entry 1565205

Structure parameters

• Formula: C23 H23 N3 O5 S
• Calculated formula: C23 H23 N3 O5 S
• SMILES: S=C(Nc1cc(OC)ccc1OC)c1nc(ccc1)C(=O)Nc1cc(OC)ccc1OC
• Title of publication: Assessment of two cobalt(II) complexes with pincer ligands for the electrocatalytic hydrogen evolution reaction. A comparison of the SNS vs ONS coordination
• Authors of publication: Lawrence, Mark A.W.; Mulder, Willem H.; Celestine, Michael J.; McMillen, Colin D.; Holder, Alvin A.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 506
• Pages of publication: 119497
• a: 17.0733 ± 0.0017 Å
• b: 8.5106 ± 0.0008 Å
• c: 16.8262 ± 0.0015 Å
• α: 90°
• β: 117.271 ± 0.003°
• γ: 90°
• Cell volume: 2173.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1107
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No