Information card for entry 7710394

Structure parameters

• Formula: C22 H19 F6 N3 P Re
• Calculated formula: C22 H19 F6 N3 P Re
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]7[cH]1[Re]189%10%1134567[c]3([cH]1[cH]8[cH]9[cH]%10[cH]%113)N=C1c3ccccc3CN21.C(#N)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: An Isoindoline Bridged [M(η6-arene)2]+ (M = Re, 99mTc) ansa-Arenophane and its Dinuclear Macrocycles with Axial Chirality
• Authors of publication: Alberto, Roger; Csucker, Joshua; Jo, Da Kyung; Nadeem, Qaisar; Blacque, Olivier; Fox, Thomas; Braband, Henrik
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 7.617 ± 0.0001 Å
• b: 31.5018 ± 0.0003 Å
• c: 8.5825 ± 0.0001 Å
• α: 90°
• β: 97.132 ± 0.001°
• γ: 90°
• Cell volume: 2043.43 ± 0.04 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• 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: 0.0186
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No