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Information card for entry 4314612
Preview
| Coordinates | 4314612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C35 H14 F10 N4 S |
|---|---|
| Calculated formula | C35 H14 F10 N4 S |
| SMILES | c12ccc(C(=c3ccc(C(=c4ccc(=C(c5ccc1[nH]5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1cccs1)n3)c1c(c(c(c(c1F)F)F)F)F)[nH]2 |
| Title of publication | Synthetic, Cyclic Voltammetric, Structural, EPR, and UV-Vis Spectroscopic Studies of Thienyl-Containing meso-A2B-cor(CrV=O) Systems: Consideration of Three Interrelated Molecular Detection Modalities |
| Authors of publication | Olga A. Egorova; Olga G. Tsay; Snehadrinarayan Khatua; Bhupal Meka; Nilkamal Maiti; Min-Kyu Kim; Seong Jung Kwon; Jung Oh Huh; Daniela Bucella; Sa-Ouk Kang; Juhyoun Kwak; David G. Churchill |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 502 - 512 |
| a | 14.4873 ± 0.0018 Å |
| b | 7.7533 ± 0.0008 Å |
| c | 25.313 ± 0.003 Å |
| α | 90° |
| β | 95.37 ± 0.002° |
| γ | 90° |
| Cell volume | 2830.8 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.213 |
| Residual factor for significantly intense reflections | 0.0736 |
| Weighted residual factors for significantly intense reflections | 0.1719 |
| Weighted residual factors for all reflections included in the refinement | 0.2316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4314612.cif |
| 179224 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/46. |
4314612.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4314612.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4314612.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4314612.cif |
| 7755 | 2011-02-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4314612 via cif-deposit CGI script. |
4314612.cif |
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