Information card for entry 1100743

Structure parameters

• Common name: (PPh4)[Ni(madt)2](H2O)
• Formula: C32 H24 N4 Ni O5 P S4
• Calculated formula: C32 H28 N4 Ni O5 P S4
• SMILES: [Ni]12(SC(=C(S1)C(=O)N)C(=O)N)SC(=C(S2)C(=O)N)C(=O)N.c1c([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cccc1.O
• Title of publication: A Straightforward Synthesis of Diverse Nickel Dithiolene Complexes Appended with Hydrogen-Bond Donor/Acceptor Groups
• Authors of publication: Stéphane A. Baudron; Narcis Avarvari; Patrick Batail
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3380 - 3382
• a: 10.318 ± 0.0014 Å
• b: 13.0706 ± 0.0019 Å
• c: 15.399 ± 0.002 Å
• α: 114.341 ± 0.015°
• β: 94.651 ± 0.016°
• γ: 101.106 ± 0.017°
• Cell volume: 1826.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No