Information card for entry 4065996

Structure parameters

• Formula: C44 H36 N6 Ni S2
• Calculated formula: C44 H36 N6 Ni S2
• SMILES: c1(ccccc1)CN1C(=[Ni](N=C=S)(=C2N(c3ccccc3N2Cc2ccccc2)Cc2ccccc2)N=C=S)N(c2c1cccc2)Cc1ccccc1
• Title of publication: Synthesis ofcis- andtrans-Diisothiocyanato−Bis(NHC) Complexes of Nickel(II) and Applications in the Kumada−Corriu Reaction
• Authors of publication: Jothibasu, Ramasamy; Huang, Kuo-Wei; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3746
• a: 12.6333 ± 0.0011 Å
• b: 18.7005 ± 0.0016 Å
• c: 8.4257 ± 0.0007 Å
• α: 90°
• β: 106.05 ± 0.002°
• γ: 90°
• Cell volume: 1913 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0784
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No