Information card for entry 4347400

Structure parameters

• Formula: C38 H37 B I2 N2 O3 P2
• Calculated formula: C38 H37 B I2 N2 O3 P2
• SMILES: [I-].[OH2+]B(O)O.[I-].[P+](c1ccccc1)(c1ccccc1)(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.C(#N)C
• Title of publication: Theoretical and Synthetic Study on the Existence, Structures, and Bonding of the Halide-Bridged [B2X7](-) (X = F, Cl, Br, I) Anions.
• Authors of publication: Bertocco, Philipp; Bolli, Christoph; Correia Bicho, Bruno A.; Jenne, Carsten; Erken, Berrin; Laitinen, Risto S.; Seeger, Helene A.; Takaluoma, Teemu T.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 3599 - 3604
• a: 10.9964 ± 0.0003 Å
• b: 12.6256 ± 0.0003 Å
• c: 28.4208 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3945.8 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No