Information card for entry 7020105

Structure parameters

• Chemical name: (2,9-bis(2',5'-diazahexanyl)-1,10-phenanthroline)-zinc(II) bis(hexafluorophosphate) monohydrate
• Formula: C20 H30 F12 N6 O P2 Zn
• Calculated formula: C20 H30 F12 N6 O P2 Zn
• SMILES: c12ccc3ccc4ccc5C[NH]6CC[NH](C)[Zn]786([n]2c3c4[n]57)[NH](C1)CC[NH]8C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Potential cytotoxic and amoebicide activity of first row transition metal compounds with 2,9-bis-(2',5'-diazahexanyl)-1,1-phenanthroline (L1).
• Authors of publication: García-Ramos, Juan Carlos; Toledano-Magaña, Yanis; Talavera-Contreras, Luis Gabriel; Flores-Álamo, Marcos; Ramírez-Delgado, Vanessa; Morales-León, Emmanuel; Ortiz-Frade, Luis; Gutiérrez, Anllely Grizett; Vázquez-Aguirre, Adriana; Mejía, Carmen; Carrero, Julio César; Laclette, Juan Pedro; Moreno-Esparza, Rafael; Ruiz-Azuara, Lena
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 34
• Pages of publication: 10164 - 10174
• a: 11.0101 ± 0.0006 Å
• b: 15.4271 ± 0.0008 Å
• c: 15.9418 ± 0.0008 Å
• α: 90°
• β: 91.704 ± 0.005°
• γ: 90°
• Cell volume: 2706.6 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No