Information card for entry 2102648

Structure parameters

• Formula: C64 H68 N10 P6
• Calculated formula: C64 H68 N10 P6
• SMILES: C1CCN(P2(=NP(=NP(=N2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)N1)CCCCN1CCCNP21=NP(c1ccccc1)(=NP(=N2)(c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Structural investigations of phosphorus‒nitrogen compounds. 6. Relationships between molecular parameters in per-<i>X</i>-substituted bridged spermine derivatives and basicity constants Σα<i>R</i> of substituents
• Authors of publication: Coles, Simon J; Davies, David B.; Hursthouse, Michael B.; Kiliç, Adem; Mayer, Thomas A.; Shaw, Robert A.; Yenilmez Çiftçi, Gonul
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: 739 - 747
• a: 11.0388 ± 0.0002 Å
• b: 30.2194 ± 0.0005 Å
• c: 17.8858 ± 0.0004 Å
• α: 90°
• β: 93.002 ± 0.001°
• γ: 90°
• Cell volume: 5958.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes