Information card for entry 7025065

Structure parameters

• Formula: C42 H68 Fe Mo3 P6 S8
• Calculated formula: C42 H68 Fe Mo3 P6 S8
• SMILES: [Mo]123456([Mo]789%10%11([Mo]%12%13%141([Fe]27([S]9%12)([S]4%10)([S]5%13)Sc1ccccc1)([S]38)(Sc1ccccc1)[P](C)(C)CC[P]%14(C)C)(Sc1ccccc1)[P](C)(C)CC[P]%11(C)C)(Sc1ccccc1)[P](C)(C)CC[P]6(C)C
• Title of publication: Site specific ligand substitution in cubane-type Mo3FeS(4)(4+) clusters: kinetics and mechanism of reaction and isolation of mixed ligand Cl/SPh complexes.
• Authors of publication: Algarra, Andrés G; Basallote, Manuel G.; Fernandez-Trujillo, M J; Llusar, Rosa; Pino-Chamorro, Jose A; Sorribes, Ivan; Vicent, Cristian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 15
• Pages of publication: 3725 - 3735
• a: 24.24 ± 0.02 Å
• b: 12.065 ± 0.011 Å
• c: 39.59 ± 0.03 Å
• α: 90°
• β: 90.68 ± 0.02°
• γ: 90°
• Cell volume: 11578 ± 17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1689
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No