Information card for entry 7037226

Structure parameters

• Common name: Ir(ttp)-c-pentyl. CH2Cl2
• Chemical name: c-Pentyl (5,10,15,20-tetratolylporphyri-nato) iridium(III) .CH2Cl2
• Formula: C54 H47 Cl2 Ir N4
• Calculated formula: C54 H47 Cl2 Ir N4
• SMILES: [Ir]123([n]4c5=C(c6n3c(C(=c3[n]2c(C(=c2n1c(=C(c4cc5)c1ccc(cc1)C)cc2)c1ccc(cc1)C)cc3)c1ccc(cc1)C)cc6)c1ccc(cc1)C)C1CCCC1.C(Cl)Cl
• Title of publication: User-friendly aerobic reductive alkylation of iridium(iii) porphyrin chloride with potassium hydroxide: scope and mechanism.
• Authors of publication: Zuo, Huiping; Liu, Zhipeng; Yang, Wu; Zhou, Zhikuan; Chan, Kin Shing
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20618 - 20625
• a: 15.5148 ± 0.0006 Å
• b: 18.208 ± 0.0008 Å
• c: 16.0602 ± 0.0007 Å
• α: 90°
• β: 107.567 ± 0.0011°
• γ: 90°
• Cell volume: 4325.3 ± 0.3 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 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: 0.0257
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No