Information card for entry 7212593

Structure parameters

• Formula: C34 H30 B3 F12 Fe N13 O
• Calculated formula: C34 H30 B3 F12 Fe N13 O
• Title of publication: Supramolecular lattice-solvent control of iron(ii) spin transition parameters
• Authors of publication: Šalitroš, Ivan; Pavlik, Ján; Boča, Roman; Fuhr, Olaf; Rajadurai, Chandrasekar; Ruben, Mario
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 2361
• a: 15.177 ± 0.003 Å
• b: 17.099 ± 0.0019 Å
• c: 16.797 ± 0.003 Å
• α: 90°
• β: 111.742 ± 0.014°
• γ: 90°
• Cell volume: 4048.9 ± 1.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.2034
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No