Information card for entry 7105275

Structure parameters

• Formula: C14 H58 Fe18 N14 S20
• Calculated formula: C14 H58 Fe18 N14 S20
• Title of publication: A low band gap iron sulfide hybrid semiconductor with unique 2D [Fe(16)S(20)](8-) layer and reduced thermal conductivity.
• Authors of publication: Wu, Min; Rhee, Jessica; Emge, Thomas J; Yao, Hongbin; Cheng, Jen-Hau; Thiagarajan, Suraj; Croft, Mark; Yang, Ronggui; Li, Jing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 10
• Pages of publication: 1649 - 1651
• a: 8.3836 ± 0.0015 Å
• b: 33.209 ± 0.006 Å
• c: 20.45 ± 0.004 Å
• α: 90°
• β: 90.314 ± 0.004°
• γ: 90°
• Cell volume: 5693.5 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1861
• Residual factor for significantly intense reflections: 0.1089
• Weighted residual factors for significantly intense reflections: 0.1936
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7105274
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No