Information card for entry 7056825

Structure parameters

• Formula: C30 H40 Cl2 Fe2 N7 P3
• Calculated formula: C30 H40 Cl2 Fe2 N7 P3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)CN1[P@]2(=NP(Cl)(Cl)=N[P@]3(=N2)N(CCN3C[c]23[cH]4[Fe]9%10%11%12%13%142([cH]3[cH]9[cH]4%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]4[cH]3[cH]2[cH]19)CN1[P@@]2(=NP(Cl)(Cl)=N[P@@]3(=N2)N(CCN3C[c]23[cH]4[Fe]9%10%11%12%13%142([cH]3[cH]9[cH]4%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: Syntheses, spectroscopic and crystallographic characterizations of cis- and trans-dispirocyclic ferrocenylphosphazenes: molecular dockings, cytotoxic and antimicrobial activities
• Authors of publication: Tümer, Yasemin; Asmafiliz, Nuran; Zeyrek, C. Tuğrul; Kılıç, Zeynel; Açık, Leyla; Çelik, S. Pınar; Türk, Mustafa; Çağdaş Tunalı, B.; Ünver, Hüseyin; Hökelek, Tuncer
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 3
• Pages of publication: 1740
• a: 14.6671 ± 0.0003 Å
• b: 16.1963 ± 0.0004 Å
• c: 17.2882 ± 0.0004 Å
• α: 85.935 ± 0.004°
• β: 69.201 ± 0.003°
• γ: 64.861 ± 0.003°
• Cell volume: 3460.02 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0843
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No