Information card for entry 4505793

Structure parameters

• Formula: C70 H82.5 N1.5 O2 P2
• Calculated formula: C70 H82.5 N1.5 O2 P2
• SMILES: [P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](C)(c1ccccc1)(c1ccccc1)c1ccccc1.[O-]c1c(cc(cc1C(C)(C)C)Cc1cc(c([O-])c(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C.N#CC.N#CC
• Title of publication: On the Reliability of C−H···O Interactions in Crystal Engineering: Synthesis and Structure of Two Hydrogen Bonded Phosphonium Bis(aryloxide) Salts
• Authors of publication: Broder, Charlotte K.; Davidson, Matthew G.; Forsyth, V. Trevor; Howard, Judith A. K.; Lamb, Sarah; Mason, Sax A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2002
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 163
• a: 37.233 ± 0.007 Å
• b: 19.987 ± 0.004 Å
• c: 17.011 ± 0.003 Å
• α: 90°
• β: 97.82 ± 0.03°
• γ: 90°
• Cell volume: 12541 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No