Information card for entry 7056823

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(=N[P@@]3(=NP(Cl)(Cl)=N2)N(CCCN3C)C[c]23[Fe]49%10%11%12%13%14([cH]2[cH]4[cH]9[cH]3%10)[cH]2[cH]%11[cH]%12[cH]%13[cH]%142)N(CCC1)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 12.0597 ± 0.0003 Å
• b: 12.0704 ± 0.0003 Å
• c: 13.6777 ± 0.0004 Å
• α: 94.87 ± 0.003°
• β: 94.937 ± 0.003°
• γ: 118.558 ± 0.004°
• Cell volume: 1724.11 ± 0.11 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: 0.067
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No