Information card for entry 2102647

Structure parameters

• Formula: C22 H46 N10 O8 P6
• Calculated formula: C22 H46 N10 O8 P6
• SMILES: C1CCOP2(=NP3(=NP4(=N2)OCCCO4)NCCCN3CCCCN2CCCNP32=NP2(=NP4(=N3)OCCCO4)OCCCO2)O1
• 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: 9.871 ± 0.002 Å
• b: 29.741 ± 0.006 Å
• c: 11.838 ± 0.002 Å
• α: 90°
• β: 106.18 ± 0.03°
• γ: 90°
• Cell volume: 3337.7 ± 1.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1409
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes