Information card for entry 7029906

Structure parameters

• Formula: C54 H46 Cl2 Fe Mo O5 P2 S4
• Calculated formula: C54 H46 Cl2 Fe Mo O5 P2 S4
• SMILES: [Mo]123([Fe](Cl)(Cl)(S2)S3)(SC(=C(S1)C(=O)OC)C(=O)OC)=O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Oxomolybdenum monodithiolene complexes linked with sulfur bridged iron: antiferromagnetically coupled Fe(III)Mo(V) systems.
• Authors of publication: Moula, Golam; Bose, Moumita; Maiti, Biplab K.; Sarkar, Sabyasachi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 41
• Pages of publication: 12926 - 12935
• a: 12.198 ± 0.005 Å
• b: 14.103 ± 0.005 Å
• c: 16.253 ± 0.005 Å
• α: 92.955 ± 0.005°
• β: 109.28 ± 0.005°
• γ: 100.481 ± 0.005°
• Cell volume: 2576.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.128
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.202
• Weighted residual factors for all reflections included in the refinement: 0.2491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No