Information card for entry 4321666

Structure parameters

• Formula: C59 H44 Cl2 Co N4 O8
• Calculated formula: C59 H44 Cl2 Co N4 O8
• SMILES: [Co]123n4c5=C6c7[n]3c(=C3c8n2c(C2=c9[n]1c(C(=c4cc5)c1ccccc1OCCOc1cc(c(cc1OCCOc1c6cccc1)OCCOc1c3cccc1)OCCOc1c2cccc1)cc9)cc8)cc7.C(Cl)Cl
• Title of publication: Syntheses and Structural Characterization of the (OCnOPor) Capped Porphyrins: Co(OC2OPor).CH2Cl2, Co(OC2OPor)(NO)out.0.46CHCl3, Co(OC3OPor).CHCl3, and Co(OC3OPor)(MeIm).3C7H8
• Authors of publication: Paul G. Jene; James A. Ibers
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 5796 - 5802
• a: 8.824 ± 0.001 Å
• b: 16.674 ± 0.001 Å
• c: 16.836 ± 0.001 Å
• α: 104.453 ± 0.001°
• β: 92.752 ± 0.001°
• γ: 90.983 ± 0.001°
• Cell volume: 2394.9 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No