Information card for entry 4022019

Structure parameters

• Formula: C23 H18.25 Fe O
• Calculated formula: C23 H18.25 Fe O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C1Oc2c(c3c1cccc3)cccc2
• Title of publication: A General Synthetic Route to 6,6-Substituted-6H-dibenzo[b,d]pyrans from Dibenzofuran
• Authors of publication: Bin Wang; Minxiong Li; Shansheng Xu; Haibin Song; Baiquan Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8291 - 8293
• a: 33.97 ± 0.005 Å
• b: 9.2207 ± 0.0015 Å
• c: 23.354 ± 0.004 Å
• α: 90°
• β: 110.094 ± 0.003°
• γ: 90°
• Cell volume: 6870 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2201
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No