Information card for entry 7209051

Structure parameters

• Formula: C130 H146 Cl6 Co N8 O8
• Calculated formula: C130 H146 Cl6 Co N8 O8
• SMILES: C(Cl)(Cl)Cl.[Co]123n4c5=Nc6[n]3c(=Nc3c7c(c(N=c8[n]2c(N=c4c2c5cc(c(c2)Oc2c(cccc2C(C)C)C(C)C)Oc2c(cccc2C(C)C)C(C)C)c2cc(Oc4c(cccc4C(C)C)C(C)C)c(Oc4c(cccc4C(C)C)C(C)C)cc82)n13)cc(c(c7)Oc1c(cccc1C(C)C)C(C)C)Oc1c(cccc1C(C)C)C(C)C)c1cc(Oc2c(cccc2C(C)C)C(C)C)c(Oc2c(cccc2C(C)C)C(C)C)cc61.C(Cl)(Cl)Cl
• Title of publication: In-situ coordination chemistry within cobalt-containing phthalocyanine nanoporous crystals
• Authors of publication: Bezzu, C. Grazia; Kariuki, Benson M.; Helliwell, Madeleine; Tuna, Floriana; Warren, John E.; Allan, David R.; McKeown, Neil B.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1545
• a: 21.336 ± 0.008 Å
• b: 16.819 ± 0.006 Å
• c: 18.474 ± 0.007 Å
• α: 90°
• β: 114.455 ± 0.005°
• γ: 90°
• Cell volume: 6035 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0732
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No