Information card for entry 1556872

Structure parameters

• Formula: C59 H50 Cl3 D Fe N4
• Calculated formula: C58 H50 Fe N4
• SMILES: [Fe]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)=C1C2CC3CC(CC1C3)C2
• Title of publication: Stable group 8 metal porphyrin mono- and bis(dialkylcarbene) complexes: synthesis, characterization, and catalytic activity.
• Authors of publication: Wang, Hai-Xu; Wan, Qingyun; Low, Kam-Hung; Zhou, Cong-Ying; Huang, Jie-Sheng; Zhang, Jun-Long; Che, Chi-Ming
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 2243 - 2259
• a: 11.3588 ± 0.0011 Å
• b: 13.5043 ± 0.0014 Å
• c: 16.5422 ± 0.0015 Å
• α: 85.786 ± 0.003°
• β: 84.24 ± 0.003°
• γ: 70.986 ± 0.003°
• Cell volume: 2384.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No