Information card for entry 7042395

Structure parameters

• Formula: C18 H19 Co N2 O S2
• Calculated formula: C18 H19 Co N2 O S2
• SMILES: [Co]12345(SC(=C(S1)C(C)C)C1Nc6c(NC1=O)cccc6)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: The unusual ring scission of a quinoxaline-pyran-fused dithiolene system related to molybdopterin.
• Authors of publication: Fogeron, Thibault; Retailleau, Pascal; Chamoreau, Lise-Marie; Fontecave, Marc; Li, Yun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 13
• Pages of publication: 4161 - 4164
• a: 17.498 ± 0.004 Å
• b: 5.5628 ± 0.0014 Å
• c: 17.846 ± 0.005 Å
• α: 90°
• β: 98.08 ± 0.02°
• γ: 90°
• Cell volume: 1719.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0979
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No