Information card for entry 7212633

Structure parameters

• Formula: C48 H38 N6 P2
• Calculated formula: C48 H38 N6 P2
• SMILES: [N-](C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.[N-](C#N)C#N
• Title of publication: Hirshfeld surface analysis of phosphonium salts
• Authors of publication: Ling, Irene; Alias, Yatimah; Sobolev, Alexandre N.; Raston, Colin L.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 4321
• a: 9.9176 ± 0.0004 Å
• b: 13.7706 ± 0.0006 Å
• c: 14.1618 ± 0.0006 Å
• α: 90°
• β: 96.951 ± 0.004°
• γ: 90°
• Cell volume: 1919.88 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No