Information card for entry 7223226

Structure parameters

• Common name: beta-dicyanovinyl subtituted NiTPP
• Chemical name: 2-(dicyanovinyl)-5,10,15,20-tetraphenylporphyrinato Nickel(II)
• Formula: C48 H28 N6 Ni
• Calculated formula: C48 H28 N6 Ni
• SMILES: [Ni]123n4c5=C(c6[n]2c(=C(c2ccccc2)c2n1c(C(=c1[n]3c(C(=c4c(C=C(C#N)C#N)c5)c3ccccc3)cc1)c1ccccc1)cc2)cc6)c1ccccc1
• Title of publication: Porphyrin Chemodosimeters: Synthesis, Electrochemical Redox Properties and Selective ‘Naked-eye’ Detection of Cyanide Ions
• Authors of publication: Chahal, Mandeep Kaur; Muniappan, Sankar
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.701 ± 0.005 Å
• b: 13.019 ± 0.005 Å
• c: 13.324 ± 0.005 Å
• α: 75.103 ± 0.005°
• β: 69.336 ± 0.005°
• γ: 85.16 ± 0.005°
• Cell volume: 1835.3 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1362
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No