Information card for entry 4070526

Structure parameters

• Formula: C28 H36 Co F6 O6 P
• Calculated formula: C28 H36 Co F6 O6 P
• SMILES: [Co]12345678([c]9%10[cH]1[cH]2[cH]3[cH]4[c]5%10OCCOCCOc1ccccc1OCCOCCO9)[C]1(=[C]6([C]7(=[C]81C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A New Approach to the Photochemically Controlled Crown Ethers: (Tetramethylcyclobutadiene)cobalt Complexes with Benzo-15-Crown-5 and Dibenzo-18-Crown-6†
• Authors of publication: Perekalin, Dmitry S.; Babak, Maria V.; Novikov, Valentin V.; Petrovskii, Pavel V.; Lyssenko, Konstantin A.; Corsini, Maddalena; Zanello, Piero; Kudinov, Alexander R.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3654
• a: 9.746 ± 0.0018 Å
• b: 12.138 ± 0.002 Å
• c: 14.577 ± 0.003 Å
• α: 114.113 ± 0.004°
• β: 106.166 ± 0.005°
• γ: 91.635 ± 0.005°
• Cell volume: 1491.7 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1985
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No