Information card for entry 7029907

Structure parameters

• Formula: C55 H46 Cl2 Fe Mo O P2 S4
• Calculated formula: C55 H46 Cl2 Fe Mo O P2 S4
• SMILES: c12cc(ccc1S[Mo]13(=O)(S2)S[Fe]3(S1)(Cl)Cl)C.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](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: 11 ± 0.005 Å
• b: 20.675 ± 0.005 Å
• c: 22.984 ± 0.005 Å
• α: 90 ± 0.005°
• β: 99.197 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 5160 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No