Information card for entry 7042396

Structure parameters

• Formula: C43.67 H54 Co2 N4 O2 S4
• Calculated formula: C42 H50 Co2 N4 O2 S4
• SMILES: [C@H]1(C(=C(C)C)S[Co]23456([S]1[Co]1789%10([S]6[C@H](C(=C(C)C)S1)[C@@H]1C(=O)N(c6ccccc6N1CC)C)[cH]1[cH]7[cH]8[cH]9[cH]%101)[cH]1[cH]2[cH]3[cH]4[cH]51)[C@H]1C(=O)N(c2ccccc2N1CC)C
• 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: 32.4643 ± 0.0017 Å
• b: 32.4643 ± 0.0017 Å
• c: 10.438 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9527.1 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0585
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No