Information card for entry 7203158

Structure parameters

• Chemical name: bis(bis(ethylenedithio)tetrathiafulvalene)(pentacyano-(nitroso)-iron)
• Formula: C25 H16 Fe N6 O S16
• Calculated formula: C25 H16 Fe N6 O S16
• Title of publication: Molecular conductors with the common and robust building block (BEDT-TTF)2NP (NP = [FeNO(CN)5]2‒) but different band filling
• Authors of publication: Simonov, S. V.; Zorina, L. V.; Khasanov, S. S.; Shibaeva, R. P.; Shevyakova, I. Yu.; Buravov, L. I.; Yagubskii, E. B.; Canadell, E.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 8
• Pages of publication: 787
• a: 6.686 ± 0.001 Å
• b: 8.672 ± 0.001 Å
• c: 16.095 ± 0.003 Å
• α: 99.91 ± 0.01°
• β: 101.54 ± 0.01°
• γ: 94.59 ± 0.01°
• Cell volume: 894.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No