Information card for entry 2102633

Structure parameters

• Formula: C18 H30 B2 Br6 F8 Fe N24
• Calculated formula: C18 H30 B2 Br6 F8 Fe N24
• SMILES: [Fe]([n]1cn(nn1)CCBr)([n]1cn(nn1)CCBr)([n]1cn(CCBr)nn1)([n]1cn(CCBr)nn1)([n]1cn(CCBr)nn1)[n]1cn(CCBr)nn1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Structures of Fe^II^ spin-crossover complexes from synchrotron powder-diffraction data
• Authors of publication: Dova, Eva; Peschar, René; Sakata, Makoto; Kato, Kenichi; Stassen, Arno F.; Schenk, Henk; Haasnoot, Jaap G.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: 528 - 538
• a: 11.9297 ± 0.0007 Å
• b: 17.8169 ± 0.0008 Å
• c: 10.2874 ± 0.0003 Å
• α: 90°
• β: 89.992 ± 0.002°
• γ: 90°
• Cell volume: 2186.59 ± 0.17 ų
• Cell temperature: 300 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
• Goodness-of-fit parameter for all reflections: 6.62
• Diffraction radiation wavelength: 0.999995 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No