Information card for entry 7061881

Structure parameters

• Formula: C31 H36 Cl3 Fe N7 O3 P4
• Calculated formula: C31 H36 Cl3 Fe N7 O3 P4
• SMILES: [Fe]12345678([c]9(CN%10[P@@]%11(Cl)=N[P@@](Cl)(OCCC%10)=N[P@@]%10(Cl)Oc%12c(CN%13[P@@](=N%11)(N=%10)N(Cc%10ccccc%10O)CCC%13)cccc%12)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9(CN%10[P@]%11(Cl)=N[P@](Cl)(OCCC%10)=N[P@]%10(Cl)Oc%12c(CN%13[P@](=N%11)(N=%10)N(Cc%10ccccc%10O)CCC%13)cccc%12)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Phosphorus–nitrogen compounds. Part 65. Novel diansa-spiro-cyclotetraphosphazenes: synthesis, characterization, bioactivity and electrochemical properties, and dye-sensitized solar cell fabrication studies
• Authors of publication: Mutlu, Gürcü; Okumuş, Aytuğ; Elmas, Gamze; Kılıç, Zeynel; Güzel, Remziye; Sabah, Büşra Nur; Açık, Leyla; Mergen, Hatice; Hökelek, Tuncer
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 38
• Pages of publication: 18384 - 18401
• a: 10.8784 ± 0.0007 Å
• b: 11.6578 ± 0.0008 Å
• c: 14.9903 ± 0.001 Å
• α: 87.91 ± 0.004°
• β: 79.914 ± 0.003°
• γ: 69.632 ± 0.003°
• Cell volume: 1754 ± 0.2 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No