Information card for entry 4084254

Structure parameters

• Chemical name: 3,8-dimethoxynaphtho[1,8-cd][1,2]diselenole
• Formula: C12 H10 O2 Se2
• Calculated formula: C12 H10 O2 Se2
• SMILES: c12c(ccc3ccc(c(c13)[Se][Se]2)OC)OC
• Title of publication: [FeFe]-Hydrogenase Synthetic Mimics Based onPeri-Substituted Dichalcogenides
• Authors of publication: Figliola, Carlotta; Male, Louise; Horton, Peter N.; Pitak, Mateusz B.; Coles, Simon J.; Horswell, Sarah L.; Grainger, Richard S.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 17
• Pages of publication: 4449
• a: 8.2528 ± 0.0004 Å
• b: 7.8014 ± 0.0004 Å
• c: 17.2473 ± 0.0012 Å
• α: 90°
• β: 96.989 ± 0.007°
• γ: 90°
• Cell volume: 1102.19 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No