Information card for entry 7053394

Structure parameters

• Formula: C45 H38 Br2 Cl2 N6 P2
• Calculated formula: C45 H38 Br2 Cl2 N6 P2
• SMILES: [Br-].[Br-].P(=Nc1nc([nH+]c([nH+]1)N)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.Clc1c(Cl)cccc1
• Title of publication: Melem- and melamine-derived iminophosphoranes
• Authors of publication: Saplinova, Tatyana; Lehnert, Christian; Böhme, Uwe; Wagler, Jörg; Kroke, Edwin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 9
• Pages of publication: 1893
• a: 13.4575 ± 0.0005 Å
• b: 20.1036 ± 0.0009 Å
• c: 15.6687 ± 0.0006 Å
• α: 90°
• β: 93.93 ± 0.002°
• γ: 90°
• Cell volume: 4229.1 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No