Information card for entry 7052302

Structure parameters

• Formula: ?
• Calculated formula: C16 Br2 Fe N6 O3 S2
• Title of publication: The crystallographic phase transition for a ferric thiosemicarbazone spin crossover complex studied by X-ray powder diffraction
• Authors of publication: Sébastien Floquet; Nathalie Guillou; Philippe Négrier; Eric Rivière; Marie-Laure Boillot
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 1621
• a: 21.554 ± 0.001 Å
• b: 11.479 ± 0.0005 Å
• c: 8.9428 ± 0.0004 Å
• α: 90°
• β: 101.235 ± 0.002°
• γ: 90°
• Cell volume: 2170.21 ± 0.17 ų
• Cell temperature: 373 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor R(I) for significantly intense reflections: 8.2288
• Method of determination: powder diffraction
• Diffraction radiation type: X-ray
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No