Information card for entry 7241404

Structure parameters

• Common name: trans communic acid
• Chemical name: trans communic acid
• Formula: C20 H30 O2
• Calculated formula: C20 H30 O2
• SMILES: O=C(O)[C@]1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2C/C=C(C=C)\C)C)C
• Title of publication: Syntheses, spectroscopic, redox, and structural properties of homoleptic Iron(III/II) dithione complexes
• Authors of publication: Colston, Kyle J.; Dille, Sara A.; Mogesa, Benjamin; Brant, Jacilynn; Nemykin, Victor N.; Zeller, Matthias; Basu, Partha
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 63
• Pages of publication: 38294 - 38303
• a: 11.227 ± 0.0005 Å
• b: 11.927 ± 0.0005 Å
• c: 27.9572 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3743.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0538
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No