Information card for entry 4513008

Structure parameters

• Formula: C6 H16 Br6 N4 O4 Re
• Calculated formula: C6 H16 Br6 N4 O4 Re
• SMILES: c1c[nH+]c([nH]1)c1[nH]cc[nH+]1.Br[Re](Br)(Br)(Br)([Br-])[Br-].O.O.O.O
• Title of publication: Effect of Protonated Organic Cations and Anion−π Interactions on the Magnetic Behavior of Hexabromorhenate(IV) Salts
• Authors of publication: Martínez-Lillo, José; Pedersen, Anders H.; Faus, Juan; Julve, Miguel; Brechin, Euan K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 6
• Pages of publication: 2598
• a: 8.2613 ± 0.0005 Å
• b: 8.3131 ± 0.0005 Å
• c: 8.3431 ± 0.0005 Å
• α: 108.544 ± 0.005°
• β: 111.239 ± 0.006°
• γ: 99.162 ± 0.005°
• Cell volume: 481.3 ± 0.06 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120 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: 0.0261
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No