Information card for entry 2102650

Structure parameters

• Formula: C42 H54 N18 P6
• Calculated formula: C42 H54 N18 P6
• SMILES: c1cccn1P1(=NP2(=NP(=N1)(n1cccc1)n1cccc1)NCCCN2CCCCN1CCCNP21=NP(=NP(=N2)(n1cccc1)n1cccc1)(n1cccc1)n1cccc1)n1cccc1
• 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: 30.586 ± 0.01 Å
• b: 9.66 ± 0.002 Å
• c: 18.449 ± 0.005 Å
• α: 90°
• β: 94.599 ± 0.01°
• γ: 90°
• Cell volume: 5433 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.2388
• Residual factor for significantly intense reflections: 0.1174
• Weighted residual factors for significantly intense reflections: 0.2218
• Weighted residual factors for all reflections included in the refinement: 0.2772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes