Information card for entry 7055505

Structure parameters

• Chemical name: 5a
• Formula: C39 H68 Fe N12 P4
• Calculated formula: C39 H68 Fe N12 P4
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)CN1P2(=NP(=NP(=NP(=N2)(N2CCCC2)N2CCCC2)(N2CCCC2)N2CCCC2)(N2CCCC2)N2CCCC2)N(CC1)CC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Phosphorus‒nitrogen compounds. Part 35. Syntheses, spectroscopic and electrochemical properties, and antituberculosis, antimicrobial and cytotoxic activities of mono-ferrocenyl-spirocyclotetraphosphazenes
• Authors of publication: Okumuş, Aytuğ; Elmas, Gamze; Cemaloğlu, Reşit; Aydın, Betül; Binici, Arzu; Şimşek, Hülya; Açık, Leyla; Türk, Mustafa; Güzel, Remziye; Kılıç, Zeynel; Hökelek, Tuncer
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 5588
• a: 32.5727 ± 0.0006 Å
• b: 11.6539 ± 0.0003 Å
• c: 22.851 ± 0.0005 Å
• α: 90°
• β: 92.546 ± 0.002°
• γ: 90°
• Cell volume: 8665.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0995
• 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