Information card for entry 7061453

Structure parameters

• Formula: C46 H54 Fe2 N7 O6 P3
• Calculated formula: C46 H54 Fe2 N7 O6 P3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CN1[P@@]2(=N[P@]3(=NP(Oc4ccc(cc4OC)C=O)(Oc4ccc(cc4OC)C=O)=N2)N(CCN3C[c]23[cH]4[Fe]9%10%11%12%13%142([cH]4[cH]9[cH]3%10)[cH]2[cH]%11[cH]%12[cH]%13[cH]%142)CC)N(CC1)CC)[cH]1[cH]8[cH]7[cH]6[cH]51.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CN1[P@]2(=N[P@@]3(=NP(Oc4ccc(cc4OC)C=O)(Oc4ccc(cc4OC)C=O)=N2)N(CCN3C[c]23[cH]4[Fe]9%10%11%12%13%142([cH]4[cH]9[cH]3%10)[cH]2[cH]%11[cH]%12[cH]%13[cH]%142)CC)N(CC1)CC)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Phosphorus–nitrogen compounds: part 63. Mono- and bis-vanillinatobisferrocenyldispiro(N/N)cyclotriphosphazenes and their macrocyclic Schiff-bases: synthesis, structural characterization and isomerism
• Authors of publication: Tümer, Yasemin; Asmafiliz, Nuran; Kılıç, Zeynel; Hökelek, Tuncer
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 10368 - 10378
• a: 9.9758 ± 0.0003 Å
• b: 15.0047 ± 0.0005 Å
• c: 16.6583 ± 0.0005 Å
• α: 69.954 ± 0.003°
• β: 81.274 ± 0.004°
• γ: 78.14 ± 0.004°
• Cell volume: 2283.44 ± 0.13 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No