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Information card for entry 4318196
Preview
| Coordinates | 4318196.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | CoTMPP C60 |
|---|---|
| Chemical name | C60 fullerene cobalt tetrakis(4-methoxy-phenyl)porphyrinate |
| Formula | C108 H36 Co N4 O4 |
| Calculated formula | C108 H36 Co N4 O4 |
| SMILES | [Co]123n4c5=C(c6[n]1c(=C(c1n2c(C(=c2[n]3c(C(=c4cc5)c3ccc(OC)cc3)cc2)c2ccc(OC)cc2)cc1)c1ccc(OC)cc1)cc6)c1ccc(OC)cc1.c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c(c8c(c9%13)c%15%18)c(c8c3c3c9c(c%198)c%17c8c%13c%15c%17c%18c%19c%20c%21c(c5c1c%21c%18c(c%17c98)c23)c(c6%10)c%11c%20c1c%19c%15c(c%16%13)c%14c%121)c47 |
| Title of publication | Synthesis and Structure of Multicomponent Crystals of Fullerenes and Metal Tetraarylporphyrins |
| Authors of publication | Dmitri V. Konarev; Andrey Yu. Kovalevsky; Xue Li; Ivan S. Neretin; Alexey L. Litvinov; Natal'ya V. Drichko; Yury L. Slovokhotov; Philip Coppens; Rimma N. Lyubovskaya |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 3638 - 3646 |
| a | 13.1109 ± 0.0007 Å |
| b | 15.3467 ± 0.0008 Å |
| c | 16.4652 ± 0.0008 Å |
| α | 90.617 ± 0.001° |
| β | 110.376 ± 0.001° |
| γ | 96.72 ± 0.001° |
| Cell volume | 3079.6 ± 0.3 Å3 |
| Cell temperature | 90 ± 0.1 K |
| Ambient diffraction temperature | 90 ± 0.1 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 | 0.1056 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.892 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179261 (current) | 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 4/31/81. |
4318196.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318196.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318196.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' ) & |
4318196.cif |
| 14495 | 2011-03-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4318196 via cif-deposit CGI script. |
4318196.cif |
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