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Information card for entry 4024490
Preview
Coordinates | 4024490.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Chemical name | octaisobutyloctamethyltetraphenyl[32]octaphyrin(1.0.1.0.1.0.1.0) |
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Formula | C100 H120 N8 |
Calculated formula | C100 H120 N8 |
SMILES | c12c(c(c(c3c(c(c(=C(c4c(c(c(c5c(c(c(=C(c6c(c(c(c7c(c(c(=C(c8c(c(c(c9c(c(c(=C1c1ccccc1)n9)C)CC(C)C)[nH]8)CC(C)C)C)c1ccccc1)n7)C)CC(C)C)[nH]6)CC(C)C)C)c1ccccc1)n5)C)CC(C)C)[nH]4)CC(C)C)C)c1ccccc1)n3)C)CC(C)C)[nH]2)CC(C)C)C |
Title of publication | Dynamic Figure Eight Loop Structure ofmeso-Tetraaryl[32]octaphyrins(1.0.1.0.1.0.1.0) |
Authors of publication | Megumi Mori; Toshifumi Okawa; Noriko Iizuna; Kana Nakayama; Juha M. Lintuluoto; Jun-ichiro Setsune |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2009 |
Journal volume | 74 |
Pages of publication | 3579 - 3582 |
a | 25.9786 ± 0.0018 Å |
b | 16.6372 ± 0.0012 Å |
c | 20.7138 ± 0.0014 Å |
α | 90° |
β | 105.282 ± 0.001° |
γ | 90° |
Cell volume | 8636.2 ± 1 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 3 |
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 | 0.123 |
Residual factor for significantly intense reflections | 0.0582 |
Weighted residual factors for significantly intense reflections | 0.1339 |
Weighted residual factors for all reflections included in the refinement | 0.164 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
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. |
4024490.cif |
178423 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/44. |
4024490.cif |
120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024490.cif |
34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024490.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. |
4024490.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. |
4024490.cif |
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