Information card for entry 7008915

Structure parameters

• Formula: C36 H29 Br N Ni P S
• Calculated formula: C36 H29 Br N Ni P S
• SMILES: [Ni]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)(Sc5ccc(/N=C/c6ccc(Br)cc6)cc5)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Synthesis and characterisation of thiolato Schiff base nickel(II) complexes. X-Ray structures of Ni(η5-C5H5)(PPh3)(SC6H4NCHC6H4Br-4') and Ni(η5-C5H5)(PBu3)(SC6H4NCHC6H4CH3-4') ‡
• Authors of publication: Nevondo, Funzani A.; Crouch, Andrew M.; Darkwa, James
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 1
• Pages of publication: 43
• a: 10.8322 ± 0.0005 Å
• b: 14.8477 ± 0.0007 Å
• c: 19.7415 ± 0.0009 Å
• α: 90°
• β: 102.899 ± 0.001°
• γ: 90°
• Cell volume: 3095 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for all reflections: 0.1568
• Weighted residual factors for significantly intense reflections: 0.1363
• Goodness-of-fit parameter for all reflections: 0.971
• Goodness-of-fit parameter for significantly intense reflections: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No