Information card for entry 2241278

Structure parameters

• Chemical name: Di-μ-aqua-μ-(pyrazine <i>N</i>,<i>N</i>'-dioxide)-κ^2^<i>O</i>:<i>O</i>-bis(diaquasodium) tetraphenylborate pyrazine <i>N</i>,<i>N</i>'-dioxide monosolvate dihydrate
• Formula: C56 H64 B2 N4 Na2 O12
• Calculated formula: C56 H64 B2 N4 Na2 O12
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1n(=O)ccn(c1)=[O]1[Na]2([OH2])([OH2])[OH2][Na]1([OH2])([OH2])[OH2]2.c1n(ccn(c1)=O)=O.O.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O
• Title of publication: Crystal structure of di-μ-aqua-μ-(pyrazine <i>N</i>,<i>N</i>'-dioxide)-κ^2^<i>O</i>:<i>O</i>-bis(diaquasodium) tetraphenylborate dihydrate pyrazine <i>N</i>,<i>N</i>'-dioxide monosolvate
• Authors of publication: Boron, Elaine P.; Carter, Kelsey K.; Knaust, Jacqueline M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: 1467 - 1470
• a: 20.4224 ± 0.0009 Å
• b: 10.195 ± 0.0004 Å
• c: 27.2349 ± 0.0011 Å
• α: 90°
• β: 102.947 ± 0.001°
• γ: 90°
• Cell volume: 5526.3 ± 0.4 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes