Information card for entry 2102651

Structure parameters

• Formula: C42 H102 N18 P6
• Calculated formula: C42 H102 N18 P6
• SMILES: CC(NP1(=NP2(N(CCCCN3P4(=NP(=NP(NC(C)(C)C)(=N4)NC(C)(C)C)(NC(C)(C)C)NC(C)(C)C)NCCC3)CCCN2)=NP(NC(C)(C)C)(=N1)NC(C)(C)C)NC(C)(C)C)(C)C
• 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: 13.476 ± 0.003 Å
• b: 14.437 ± 0.003 Å
• c: 16.34 ± 0.003 Å
• α: 111.28 ± 0.03°
• β: 96.87 ± 0.03°
• γ: 93.69 ± 0.03°
• Cell volume: 2921 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No