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Information card for entry 2018413
Preview
Coordinates | 2018413.cif |
---|---|
Structure factors | 2018413.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | 5-[4-(Diethoxyphosphoryl)-2,3,5,6-tetrafluorophenyl]-10,15,20- tris(pentafluorophenyl)porphyrin |
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Formula | C48 H20 F19 N4 O3 P |
Calculated formula | C48 H20 F19 N4 O3 P |
SMILES | P(=O)(OCC)(OCC)c1c(F)c(F)c(C2=c3nc(C(=c4[nH]c(=C(c5nc(=C(c6[nH]c2cc6)c2c(F)c(F)c(F)c(F)c2F)cc5)c2c(F)c(F)c(F)c(F)c2F)cc4)c2c(F)c(F)c(F)c(F)c2F)cc3)c(F)c1F |
Title of publication | 5-[4-(Diethoxyphosphoryl)-2,3,5,6-tetrafluorophenyl]-10,15,20-tris(pentafluorophenyl)porphyrin |
Authors of publication | Pereira, Carla F.; Fernandes, José A.; Rodrigues, João M. M.; Vilela, Sérgio M. F.; Tomé, João P. C.; Almeida Paz, Filipe A. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 3 |
Pages of publication | o104 - o107 |
a | 15.53 ± 0.002 Å |
b | 11.2539 ± 0.0017 Å |
c | 26.375 ± 0.003 Å |
α | 90° |
β | 100.024 ± 0.009° |
γ | 90° |
Cell volume | 4539.3 ± 1 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 6 |
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 | 0.1976 |
Residual factor for significantly intense reflections | 0.0844 |
Weighted residual factors for significantly intense reflections | 0.1996 |
Weighted residual factors for all reflections included in the refinement | 0.2714 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018413.cif 2018413.hkl |
180853 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/84. |
2018413.cif 2018413.hkl |
176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018413.cif 2018413.hkl |
125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018413.cif 2018413.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. | 2018413.cif 2018413.hkl |
66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2018413.cif 2018413.hkl |
51061 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2018413 via cif-deposit CGI script. |
2018413.cif |
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Users of the data should acknowledge the original authors of the
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