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Information card for entry 7112596
Preview
| Coordinates | 7112596.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H31 B F2 N2 O2 |
|---|---|
| Calculated formula | C27 H31 B F2 N2 O2 |
| Title of publication | Axially chiral BODIPYs |
| Authors of publication | Reinner I. Lerrick; Thomas P. L. Winstanley; Karen Haggerty; Corinne Wills; William Clegg; Ross W. Harrington; Patrick Bultinck; Wouter Herrebout; Andrew C. Benniston; Michael J. Hall |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 4714 |
| a | 7.712 ± 0.005 Å |
| b | 25.125 ± 0.015 Å |
| c | 12.348 ± 0.007 Å |
| α | 90° |
| β | 92.318 ± 0.007° |
| γ | 90° |
| Cell volume | 2391 ± 3 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1055 |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for significantly intense reflections | 0.1469 |
| Weighted residual factors for all reflections included in the refinement | 0.1715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.6889 Å |
| Duplicate of | 7112284 |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180239 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25. |
7112596.cif |
| 124580 | 2014-10-05 | cif/ (saulius@koala.ibt.lt) Marking 35 COD entries as duplicates. The selected entries differ in DOI case (they were admitted to COD due to the former bug in the cod-tools packages), but have identical unit cells and chemical formulae: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select d1.file, d1.doi, d2.file, d2.doi from data as d1 join data as d2 on d1.doi = d2.doi and binary d1.doi != binary d2.doi where d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.file > d2.file and d1.duplicateof is null and d2.duplicateof is null and (d1.formula = d2.formula or d1.calcformula = d2.calcformula)' \ -NB \ | awk '{print $1, $3}' \ | xargs -i sh -c ' ID1=$(echo {} | awk "{print \$1}"); \ ID2=$(echo {} | awk "{print \$2}"); \ set -x; echo _cod_duplicate_entry $ID2 >> $(codid2file $ID1)' |
7112596.cif |
| 111333 | 2014-04-21 | cif/ Adding structures of 7112595, 7112596 via cif-deposit CGI script. |
7112596.cif |
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Users of the data should acknowledge the original authors of the
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