Information card for entry 1568082

Structure parameters

• Formula: C59.5 H56 Mo N4 O
• Calculated formula: C59.5 H56 Mo N4 O
• Title of publication: Catalytic reduction of dinitrogen to ammonia using molybdenum porphyrin complexes.
• Authors of publication: Hegg, Alexander S.; Mercado, Brandon Q.; Miller, Alexander J. M.; Holland, Patrick L.
• Journal of publication: Faraday discussions
• Year of publication: 2023
• Journal volume: 243
• Journal issue: 0
• Pages of publication: 429 - 449
• a: 11.8219 ± 0.0004 Å
• b: 13.2826 ± 0.0004 Å
• c: 16.6908 ± 0.0005 Å
• α: 93.563 ± 0.003°
• β: 98.612 ± 0.003°
• γ: 99.221 ± 0.003°
• Cell volume: 2547.86 ± 0.14 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1897
• Weighted residual factors for all reflections included in the refinement: 0.1955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No