Information card for entry 4313039

Structure parameters

• Chemical name: 7,15-Diacetyl-2,3,4,4a,5,9,10,11,12,13,17,17a-dodecahydro-1H-5,9,13,17- tetraaza-benzocyclopentadecenium(2+) hexafluorophosphate
• Formula: C17 H30 F12 N4 P2
• Calculated formula: C17 H30 F12 N4 P2
• SMILES: C1C[C@H]2N/C=C/C(C)=[NH+]\CCC/[NH+]=C(\C=C\N[C@@H]2CC1)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and Characterization of Chiral Tetraaza Macrocyclic Nickel(II) and Palladium(II) Complexes
• Authors of publication: Guodong Du; Arkady Ellern; L. Keith Woo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 873 - 877
• a: 13.396 ± 0.0016 Å
• b: 14.9412 ± 0.0018 Å
• c: 12.0953 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2420.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No