Information card for entry 7108602

Structure parameters

• Formula: C63 H101 P3
• Calculated formula: C63 H101 P3
• SMILES: C1(C(=C1P(CCC)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)P(CCC)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)=Pc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: The 4,5,6-triphospha[3]radialene dianion: a phosphorus analogue of the deltate dianion. A NICS(0)?zz examination of their aromaticity
• Authors of publication: Hideaki Miyake; Takahiro Sasamori; Judy I-Chia Wu; Paul Schleyer; Norihiro Tokitoh
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 11440
• a: 17.2445 ± 0.0003 Å
• b: 10.5987 ± 0.0002 Å
• c: 34.1242 ± 0.0007 Å
• α: 90°
• β: 101.031 ± 0.0015°
• γ: 90°
• Cell volume: 6121.6 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• 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: 0.1045
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No