Information card for entry 4303455

Structure parameters

• Chemical name: spiro(Butane-1,4-diamino)-[N,N'-bis(1-ferrocenyl-methyl)]-4,4,6,6 tetrakis-pyrrolidino-cyclotriphosphazatriene
• Formula: C42 H62 Fe2 N9 P3
• Calculated formula: C42 H62 Fe2 N9 P3
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81CN1P2(=NP(=NP(=N2)(N2CCCC2)N2CCCC2)(N2CCCC2)N2CCCC2)N(CCCC1)C[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
• Title of publication: Phosphorus-Nitrogen Compounds. 18. Syntheses, Stereogenic Properties, Structural and Electrochemical Investigations, Biological Activities, and DNA Interactions of New Spirocyclic Mono- and Bisferrocenylphosphazene Derivatives
• Authors of publication: Nuran Asmafiliz; Zeynel Kiliç; Asli Öztürk; Tuncer Hökelek; L. Yasemin Koç; Leyla Açik; Özgül Kisa; Ali Albay; Zafer Üstündağ; Ali Osman Solak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 10102 - 10116
• a: 11.494 ± 0.004 Å
• b: 15.259 ± 0.003 Å
• c: 15.293 ± 0.003 Å
• α: 60.984 ± 0.014°
• β: 75.49 ± 0.02°
• γ: 71.33 ± 0.02°
• Cell volume: 2207.4 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1316
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No