Information card for entry 7123586

Structure parameters

• Formula: C13 H12.18 Cl N3 O3.59 Re
• Calculated formula: C13 H12.176 Cl N3 O3.588 Re
• Title of publication: Carbon Nitride as a Ligand: Edge-Site Coordination of ReCl(CO)3-fragments to g-C3N4
• Authors of publication: Coulson, Ben; Issacs, Mark; Lari, Leonardo; Douthwaite, Richard E. E.; Duhme-klair, Anne-Kathrin
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.6764 ± 0.0002 Å
• b: 12.0574 ± 0.0001 Å
• c: 20.0284 ± 0.0002 Å
• α: 90°
• β: 95.042 ± 0.001°
• γ: 90°
• Cell volume: 3049.38 ± 0.06 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No