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Information card for entry 1507132
Preview
Coordinates | 1507132.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C84 H50 O2 |
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Calculated formula | C84 H50 O2 |
SMILES | O1O[C@]2(c3c([C@]41c1c(c5cccc2c45)cccc1)c(c1c2c(ccc1)c1ccccc1c32)c1ccccc1)c1ccccc1.c1cccc2C3(c4ccccc4c4ccccc34)C3=Cc4ccccc4C4(C3=Cc12)c1ccccc1c1ccccc41.O1O[C@@]2(c3c([C@@]41c1c(c5cccc2c45)cccc1)c(c1c2c(ccc1)c1ccccc1c32)c1ccccc1)c1ccccc1.c1cccc2C3(c4ccccc4c4ccccc34)C3=Cc4ccccc4C4(C3=Cc12)c1ccccc1c1ccccc41 |
Title of publication | Dimerization of 9-phenylethynylfluorene to di-indeno-naphthacene and dispiro-[fluorene-dihydronaphthacene-fluorene]: an X-ray crystallographic and NMR study. |
Authors of publication | Harrington, Laura E.; Britten, James F.; McGlinchey, Michael J. |
Journal of publication | Organic letters |
Year of publication | 2004 |
Journal volume | 6 |
Journal issue | 5 |
Pages of publication | 787 - 790 |
a | 10.337 ± 0.004 Å |
b | 10.796 ± 0.004 Å |
c | 26.783 ± 0.01 Å |
α | 90.044 ± 0.008° |
β | 98.388 ± 0.009° |
γ | 111.731 ± 0.007° |
Cell volume | 2741.9 ± 1.8 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.2649 |
Residual factor for significantly intense reflections | 0.0794 |
Weighted residual factors for significantly intense reflections | 0.091 |
Weighted residual factors for all reflections included in the refinement | 0.1336 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.92 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1507132.cif |
120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507132.cif |
86399 | 2013-07-09 | smi/1 Adding simplified SMILES for compounds with Z'>1 in subdir 1 |
1507132.cif |
51703 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507132 via cif-deposit CGI script. |
1507132.cif |
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