Information card for entry 7227352

Structure parameters

• Common name: 2-ethylcyanoacetate-12,13-dibromo-5,10,15,20-tetraphenylporphyrin Cu(II)complex
• Chemical name: 2-ethylcyanoacetate-12,13-dibromo-5,10,15,20-tetraphenylporphyrinatocopper(II)
• Formula: C101.5 H61.5 Br4 Cl4.5 Cu2 N10 O4
• Calculated formula: C101.5 H61.5 Br4 Cl4.5 Cu2 N10 O4
• Title of publication: An insight into the communication between β-olefin/phenyl olefin-mediated acceptors and porphyrin π-system: a way to establish porphyrin based chemodosimeters and chemosensors.
• Authors of publication: Chahal, Mandeep K.; Sankar, Muniappan; Butcher, Ray J.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 6
• Pages of publication: 4530 - 4540
• a: 10.166 ± 0.002 Å
• b: 13.696 ± 0.003 Å
• c: 17.241 ± 0.003 Å
• α: 104.5 ± 0.03°
• β: 105.38 ± 0.03°
• γ: 92.03 ± 0.03°
• Cell volume: 2227.5 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.2206
• Weighted residual factors for all reflections included in the refinement: 0.2556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No