Information card for entry 7038220

Structure parameters

• Formula: C47 H34 N4
• Calculated formula: C47 H34 N4
• SMILES: n1c2ccc1C(=c1[nH]c(cc1)=C(c1nc(cc1)=C(c1n(cc(c1)C=2c1ccccc1)CC=C)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Axial zero-field splitting in mononuclear Co(ii) 2-N substituted N-confused porphyrin: Co(2-NC3H5-21-Y-CH2C6H4CH3-NCTPP)Cl (Y = o, m, p) and Co(2-NC3H5-21-CH2C6H5-NCTPP)Cl.
• Authors of publication: Lai, Ya-Yuan; Chang, Yu-Chang; Chen, Jyh-Horung; Wang, Shin-Shin; Tung, Jo-Yu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4854 - 4862
• a: 10.3132 ± 0.0011 Å
• b: 12.5813 ± 0.0011 Å
• c: 14.217 ± 0.0013 Å
• α: 95.914 ± 0.007°
• β: 107.501 ± 0.009°
• γ: 98.169 ± 0.008°
• Cell volume: 1720.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1247
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No