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Information card for entry 2229397
Preview
Coordinates | 2229397.cif |
---|---|
Structure factors | 2229397.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 2-{[2-(bis{2-[({2-hydroxy-5-[(4-methoxyphenyl)diazenyl]phenyl}methylidene)\ amino]ethyl}amino)ethyl]azaniumylidenemethyl}-4-[(4-methoxyphenyl)diazenyl]\ phenolate |
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Formula | C48 H48 N10 O6 |
Calculated formula | C48 H48 N10 O6 |
SMILES | Oc1c(/C=N/CCN(CCNC=c2cc(N=Nc3ccc(OC)cc3)ccc2=O)CC/N=C/c2cc(N=Nc3ccc(OC)cc3)ccc2O)cc(N=Nc2ccc(OC)cc2)cc1 |
Title of publication | Zwitterionic form of tris({[5-(4-methoxyphenylazo)salicylidene]amino}ethyl)amine |
Authors of publication | Salehzadeh, Sadegh; Mahdavian, Mahsa; Khalaj, Mehdi |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 3 |
Pages of publication | o606 |
a | 10.5613 ± 0.0009 Å |
b | 12.1234 ± 0.0005 Å |
c | 17.2107 ± 0.0009 Å |
α | 86.418 ± 0.003° |
β | 89.308 ± 0.002° |
γ | 88.084 ± 0.003° |
Cell volume | 2198 ± 0.2 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1862 |
Residual factor for significantly intense reflections | 0.0624 |
Weighted residual factors for significantly intense reflections | 0.1316 |
Weighted residual factors for all reflections included in the refinement | 0.1866 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229397.cif 2229397.hkl |
181214 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229397.cif 2229397.hkl |
176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229397.cif 2229397.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229397.cif 2229397.hkl |
88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2229397.cif 2229397.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229397.cif 2229397.hkl |
17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229397.cif 2229397.hkl |
17449 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229397 via cif-deposit CGI script. |
2229397.cif |
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Users of the data should acknowledge the original authors of the
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