Information card for entry 7042397

Structure parameters

• Formula: C18 H15 Co N2 O S2
• Calculated formula: C18 H15 Co N2 O S2
• SMILES: [Co]12345(SC6c7nc8c(nc7OC(C=6S1)(C)C)cccc8)[cH]1[cH]5[cH]2[cH]3[cH]41
• 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: 10.1653 ± 0.0002 Å
• b: 19.6347 ± 0.0006 Å
• c: 16.94 ± 0.0005 Å
• α: 90°
• β: 95.169 ± 0.002°
• γ: 90°
• Cell volume: 3367.35 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0287
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No