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Information card for entry 7038220
Preview
Coordinates | 7038220.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C47 H34 N4 |
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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 Å3 |
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 |
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