Information card for entry 7121260

Structure parameters

• Formula: C56 H80 F12 N12 O12 S4 W4
• Calculated formula: C56 H80 F12 N12 O12 S4 W4
• SMILES: c1(ccccc1)N1[W]23([N](C)([W]413(OS(=O)(=[O][W]135(N(c6ccccc6)[W]5(N1c1ccccc1)([N]3(C)C)(N(C)C)(N(C)C)OS(=O)(=O)C(F)(F)F)(N(C)C)OS(=O)(=[O]4)C(F)(F)F)C(F)(F)F)(N2c1ccccc1)N(C)C)C)(N(C)C)(N(C)C)OS(=O)(=O)C(F)(F)F.c1ccccc1.c1ccccc1
• Title of publication: Metathesis cleavage of an N[double bond, length as m-dash]N bond in benzo[c]cinnolines and azobenzenes by triply-bonded ditungsten complexes.
• Authors of publication: Ikeda, Hideaki; Nishi, Kohei; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 30
• Pages of publication: 3709 - 3711
• a: 14.2203 ± 0.0015 Å
• b: 11.6883 ± 0.0011 Å
• c: 22.162 ± 0.002 Å
• α: 90°
• β: 98.946 ± 0.003°
• γ: 90°
• Cell volume: 3638.8 ± 0.6 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0511
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No