Information card for entry 7062777

Structure parameters

• Formula: C26 H36 Cl2 Fe N7 P3
• Calculated formula: C26 H36 Cl2 Fe N7 P3
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CN1[P@]2(=N[P@]3(=NP(Cl)(Cl)=N2)N(CCCN3C)Cc2ccccc2)N(CC)CC1)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)CN1[P@@]2(=N[P@@]3(=NP(Cl)(Cl)=N2)N(CCCN3C)Cc2ccccc2)N(CC)CC1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Phosphorus–nitrogen compounds: part 71. Novel unsymmetrically-substituted dispiro-cyclotriphosphazenes: synthesis, characterization, antituberculosis activity, and phototunable charge storage studies
• Authors of publication: Cemaloğlu, Reşit; Berberoğlu, İpek; Yakut, Mehtap; Binici, Arzu; Asmafiliz, Nuran; Kılıç, Zeynel; Güzel, Remziye; Erdal, Gülbahar; Şimşek, Hülya; Hökelek, Tuncer
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 42
• Pages of publication: 19788 - 19800
• a: 9.2452 ± 0.0003 Å
• b: 13.7117 ± 0.0004 Å
• c: 13.9344 ± 0.0004 Å
• α: 61.558 ± 0.003°
• β: 73.944 ± 0.004°
• γ: 86.461 ± 0.004°
• Cell volume: 1487.5 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0367
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No