Information card for entry 2102646

Structure parameters

• Formula: C58 H62 N10 O8 P6
• Calculated formula: C58 H62 N10 O8 P6
• SMILES: c1(ccccc1)OP1(=NP2(N(CCCN2)CCCCN2P3(=NP(=NP(=N3)(Oc3ccccc3)Oc3ccccc3)(Oc3ccccc3)Oc3ccccc3)NCCC2)=NP(Oc2ccccc2)(=N1)Oc1ccccc1)Oc1ccccc1
• 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: 10.735 ± 0.002 Å
• b: 11.067 ± 0.003 Å
• c: 14.259 ± 0.004 Å
• α: 75.65 ± 0.017°
• β: 83.84 ± 0.02°
• γ: 61.096 ± 0.019°
• Cell volume: 1436.6 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes