Information card for entry 4309131

Structure parameters

• Common name: C46H30N4CoCl
• Formula: C46 H30 Cl Co N4
• Calculated formula: C46 H30 Cl Co N4
• SMILES: [Co]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1)/C=C/Cl
• Title of publication: Aqueous Reductive Dechlorination of Chlorinated Ethylenes with Tetrakis(4-carboxyphenyl)porphyrin Cobalt
• Authors of publication: Joseph M. Fritsch; Kristopher McNeill
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 4852 - 4861
• a: 10.0398 ± 0.0016 Å
• b: 16.148 ± 0.003 Å
• c: 21.493 ± 0.003 Å
• α: 90°
• β: 94.38 ± 0.003°
• γ: 90°
• Cell volume: 3474.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No