Information card for entry 4123349

Structure parameters

• Formula: C40.94 H37.3 Mn2 N1.76 O12.59 S4
• Calculated formula: C41.013 H37.485 Mn2 N1.777 O12.618 S4
• Title of publication: Cation-dependent intrinsic electrical conductivity in isostructural tetrathiafulvalene-based microporous metal-organic frameworks.
• Authors of publication: Park, Sarah S.; Hontz, Eric R.; Sun, Lei; Hendon, Christopher H.; Walsh, Aron; Van Voorhis, Troy; Dincă, Mircea
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 5
• Pages of publication: 1774 - 1777
• a: 19.469 ± 0.0007 Å
• b: 19.469 ± 0.0007 Å
• c: 20.6804 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6788.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No