Information card for entry 7238772

Structure parameters

• Formula: C34 H31 Co Fe O P2 S2
• Calculated formula: C34 H31 Co Fe O P2 S2
• Title of publication: Synthesis, characterization and computational study of heterobimetallic CoFe complexes for mimicking hydrogenase
• Authors of publication: Gao, Hui; Huang, Jing; Chen, Limin; Liu, Ruliang; Chen, Jinzhu
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 3557
• a: 16.0226 ± 0.001 Å
• b: 21.7926 ± 0.0011 Å
• c: 8.8475 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3089.3 ± 0.3 ų
• Cell temperature: 393 ± 2 K
• Ambient diffraction temperature: 393 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0904
• 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