Information card for entry 7705442

Structure parameters

• Formula: C40 H33 N5 O P2
• Calculated formula: C40 H33 N5 O P2
• Title of publication: Pseudohalide HCN aggregate ions: [N₃(HCN)₃]^-, [OCN(HCN)₃]^-, [SCN(HCN)₂]^- and [P(CN·HCN)₂]^- .
• Authors of publication: Harloff, Jörg; Schulz, Axel; Stoer, Philip; Villinger, Alexander
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 38
• Pages of publication: 13345 - 13351
• a: 16.2482 ± 0.0005 Å
• b: 16.0014 ± 0.0005 Å
• c: 15.3207 ± 0.0005 Å
• α: 90°
• β: 115.71 ± 0.001°
• γ: 90°
• Cell volume: 3588.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0642
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No