Information card for entry 7034890

Structure parameters

• Common name: Ni-tetracyanotetramethoxyporphyrin
• Chemical name: 2,3,12,13-Tetracyano-meso-tetrakis(4'-methoxyphenyl)porphyrinato Ni(II) Cyanide
• Formula: C69 H68 N10 Ni O4
• Calculated formula: C69 H68 N10 Ni O4
• SMILES: [Ni]123(n4c5C(=c6[n]3c(c(c6C#N)C#N)C(=c3n1c(=C(c1ccc(OC)cc1)c1[n]2c(=C(c2ccc(OC)cc2)c4cc5)c(c1C#N)C#N)cc3)c1ccc(OC)cc1)c1ccc(OC)cc1)C#N.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Ratiometric and colorimetric "naked eye" selective detection of CN(-) ions by electron deficient Ni(ii) porphyrins and their reversibility studies.
• Authors of publication: Kumar, Ravi; Chaudhri, Nivedita; Sankar, Muniappan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 19
• Pages of publication: 9149 - 9157
• a: 14.154 ± 0.005 Å
• b: 15.514 ± 0.005 Å
• c: 16.154 ± 0.005 Å
• α: 61.669 ± 0.005°
• β: 78.484 ± 0.005°
• γ: 86.358 ± 0.005°
• Cell volume: 3057.4 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No