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Information card for entry 4332970
Preview
| Coordinates | 4332970.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C93 H110 N4 O5 |
|---|---|
| Calculated formula | C93 H110 N4 O5 |
| SMILES | n1(c2C(c3[nH]c(C(c4n(c(C(c5[nH]c(C(c1cc2)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)cc5)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)cc4)Cc1ccccc1)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)cc3)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)Cc1ccccc1.O=C(C)C |
| Title of publication | Chromogenic Indicator for Anion Reporting Based on an N-Substituted Oxoporphyrinogen |
| Authors of publication | Hill, Jonathan P.; Schumacher, Amy Lea; D'Souza, Francis; Labuta, Jan; Redshaw, Carl; Elsegood, Mark R. J.; Aoyagi, Masaru; Nakanishi, Takashi; Ariga, Katsuhiko |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 20 |
| Pages of publication | 8288 - 8296 |
| a | 12.1693 ± 0.0011 Å |
| b | 17.5849 ± 0.0013 Å |
| c | 21.0965 ± 0.0017 Å |
| α | 69.87 ± 0.004° |
| β | 78.14 ± 0.004° |
| γ | 82.865 ± 0.005° |
| Cell volume | 4141.3 ± 0.6 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1985 |
| Residual factor for significantly intense reflections | 0.1173 |
| Weighted residual factors for significantly intense reflections | 0.1555 |
| Weighted residual factors for all reflections included in the refinement | 0.1795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4332970.cif |
| 179432 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/29. |
4332970.cif |
| 98677 | 2014-01-30 | cif/ Adding structures of 4332970 via cif-deposit CGI script. |
4332970.cif |
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Users of the data should acknowledge the original authors of the
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