Information card for entry 4514205

Structure parameters

• Formula: C31 H32 Fe O3
• Calculated formula: C31 H32 Fe O3
• SMILES: [Fe]12345678([c]9(C(=O)OC[C@@H]([C@H]%10c%11ccccc%11Oc%11cc(cc(c%10%11)C)C)CCC)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Asymmetric Visible-Light Photoredox Cross-Dehydrogenative Coupling of Aldehydes with Xanthenes
• Authors of publication: Larionov, Evgeny; Mastandrea, Marco M.; Pericàs, Miquel A.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 7008
• a: 9.6682 ± 0.0005 Å
• b: 10.6608 ± 0.0004 Å
• c: 48.1982 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4967.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No