Information card for entry 2206145

Structure parameters

• Chemical name: 7,11-[Butane-1,4-diyldioxydi-o-phenylenedimethylene]-6,6-dichloro- 4,4-bis(pyrrolidin-1-yl)-2λ^5^,4λ^5^,6λ^5^-triphosphaza-1,3,5,7,11- pentaazaspiro[5.5]undeca-1,3,5-triene
• Formula: C29 H42 Cl2 N7 O2 P3
• Calculated formula: C29 H42 Cl2 N7 O2 P3
• SMILES: ClP1(Cl)=NP(=NP2(=N1)N1CCCN2Cc2ccccc2OCCCCOc2ccccc2C1)(N1CCCC1)N1CCCC1
• Title of publication: 7,11-(Butane-1,4-diyldioxydi-<i>o</i>-phenylenedimethylene)-6,6-dichloro-4,4-bis(pyrrolidin-1-yl)-2λ^5^,4λ^5^,6λ^5^-triphosphaza-1,3,5,7,11-pentaazaspiro[5.5]undeca-1,3,5-triene
• Authors of publication: Tercan, Barış; Hökelek, Tuncer; Büyükgüngör, Orhan; Asmafiliz, Nuran; İlter, Elif Ece; Kılıç, Zeynel
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2145 - o2147
• a: 9.2618 ± 0.0004 Å
• b: 23.6323 ± 0.0008 Å
• c: 15.1606 ± 0.0007 Å
• α: 90°
• β: 103.023 ± 0.004°
• γ: 90°
• Cell volume: 3233 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes