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Information card for entry 4024681
Preview
| Coordinates | 4024681.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H27 Br N4 Zn |
|---|---|
| Calculated formula | C31 H27 Br N4 Zn |
| Title of publication | Synthesis and Photochemical Properties of 12-Substituted versus 13-Substituted Chlorins |
| Authors of publication | Olga Mass; Marcin Ptaszek; Masahiko Taniguchi; James R. Diers; Hooi Ling Kee; David F. Bocian; Dewey Holten; Jonathan S. Lindsey |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 5276 - 5289 |
| a | 8.4774 ± 0.0004 Å |
| b | 9.5633 ± 0.0004 Å |
| c | 17.0559 ± 0.0007 Å |
| α | 82.9163 ± 0.0019° |
| β | 76.5219 ± 0.0018° |
| γ | 87.362 ± 0.0019° |
| Cell volume | 1334.19 ± 0.1 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 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 | 0.085 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for all reflections | 0.052 |
| Weighted residual factors for all reflections included in the refinement | 0.052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.9 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MolybdenumKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192276 (current) | 2017-02-19 | cif/4/ (antanas@echidna.ibt.lt) Changing the _atom_site_occupancy data item value from '.' to '1' for all fully occupied atom sites in entries 4020333, 4022067, 4024209, 4024679, 4024681, 4024682, 4025244, 4100722, 4101910, 4303140, 4303141, 4303739, 4305417, 4305418, 4308230, 4308235, 4312548, 4313400, 4313401, 4313402, 4317545, 4317905, 4319035, 4319139, 4319140, 4319141, 4319142, 4321031, 4321032, 4321034, 4321035, 4321036, 4321037, 4321038, 4321902, 4322606, 4322699, 4324063, 4324064, 4324065. |
4024681.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4024681.cif |
| 132129 | 2015-02-20 | cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ | awk '{print $1}' \ | codid2file \ | xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. | insert\ name\ here | name\ here | Insert\ the\ systematic\ name\ here | systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms' |
4024681.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024681.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024681.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024681.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024681.cif |
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