Information card for entry 4070525

Structure parameters

• Formula: C39 H54 Co2 F12 O7 P2
• Calculated formula: C39 H54 Co2 F12 O7 P2
• SMILES: [P](F)(F)(F)(F)(F)[F-].O1[c]23[cH]4[Co]56789%102([cH]4[cH]5[cH]6[c]37OCCOCCO[c]23[cH]4[Co]567%11%12%132([cH]4[cH]5[cH]6[c]37OCCOCC1)[C]1(=[C]%11([C]%12(=[C]%131C)C)C)C)[C]1(=[C]%10([C]9(=[C]81C)C)C)C.C(=O)(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: 12.584 ± 0.006 Å
• b: 14.088 ± 0.007 Å
• c: 15.533 ± 0.007 Å
• α: 114.865 ± 0.016°
• β: 93.39 ± 0.02°
• γ: 114.21 ± 0.02°
• Cell volume: 2187.7 ± 1.9 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: 0.1256
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.728
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No