Information card for entry 4321669

Structure parameters

• Formula: C87 H80 Co N6 O8
• Calculated formula: C73 H64 Co N6 O8
• SMILES: [Co]123([n]4c5=C6c7ccc(C8=c9ccc(C%10=c%11ccc(=C(c4cc5)c4ccccc4OCCCOc4c(cc(c(c4)OCCCOc4c6cccc4)OCCCOc4c8cccc4)OCCCOc4c%10cccc4)n1%11)[n]29)n37)[n]1ccn(c1)C.c1(ccccc1)C
• 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: 16.49 ± 0.001 Å
• b: 22.324 ± 0.002 Å
• c: 17.257 ± 0.001 Å
• α: 90°
• β: 92.437 ± 0.001°
• γ: 90°
• Cell volume: 6346.9 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.71
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No