Information card for entry 7051566

Structure parameters

• Formula: C138 H123.5 B8 F32 Fe4 N29.5 O7 S8
• Calculated formula: C138 H114.5 B8 F32 Fe4 N29.5 O7 S8
• Title of publication: 2,2′:6′,2″-Terpyridine-4′(1′H)-thione: a missing link in metallosupramolecular chemistry
• Authors of publication: Constable, Edwin C.; Hermann, B. A.; Housecroft, Catherine E.; Neuburger, Markus; Schaffner, Silvia; Scherer, Lukas J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 11
• Pages of publication: 1475
• a: 25.4086 ± 0.0009 Å
• b: 20.1144 ± 0.0008 Å
• c: 34.5052 ± 0.0011 Å
• α: 90°
• β: 91.118 ± 0.002°
• γ: 90°
• Cell volume: 17631.5 ± 1.1 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2783
• Residual factor for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections: 0.2587
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No