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Information card for entry 4503940
Preview
| Coordinates | 4503940.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C48 H40 F10 N7 O8 P3 |
|---|---|
| Calculated formula | C48 H40 F10 N7 O8 P3 |
| SMILES | P12(Oc3ccccc3c3ccccc3O1)=NP1(Oc3ccccc3c3ccccc3O1)=NP(=N2)(N(/N=C/c1c(F)c(F)c(F)c(F)c1F)C)N(/N=C/c1c(F)c(F)c(F)c(F)c1F)C.O1CCOCC1.O1CCOCC1 |
| Title of publication | Click Synthesis of Fluorine-Rich Cyclotriphosphazene Hydrazones. Synthesis and Supramolecular Structures of N3P3(N(Me)NCHC6F5)6,spiro-N3P3(C12H8O2)(N(Me)NCHC6F5)4, anddispiro-N3P3(C12H8O2)2(N(Me)NCHC6F5)2 |
| Authors of publication | Chandrasekhar, Vadapalli; Thilagar, Pakkirisamy; Krishnan, Venkatasubbaiah; Bickley, James. F.; Steiner, Alexander |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2007 |
| Journal volume | 7 |
| Journal issue | 4 |
| Pages of publication | 668 |
| a | 11.1074 ± 0.001 Å |
| b | 12.3829 ± 0.0012 Å |
| c | 18.4333 ± 0.0017 Å |
| α | 95.309 ± 0.002° |
| β | 102.645 ± 0.002° |
| γ | 98.605 ± 0.002° |
| Cell volume | 2425.3 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0882 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1471 |
| Weighted residual factors for all reflections included in the refinement | 0.1602 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4503940.cif |
| 201982 | 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. |
4503940.cif |
| 179574 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/39. |
4503940.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503940.cif |
| 44830 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 4503938, 4503939, 4503940 via cif-deposit CGI script. |
4503940.cif |
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Users of the data should acknowledge the original authors of the
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