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Information card for entry 7228599
Preview
| Coordinates | 7228599.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C170 H158 Ag4 As4 B4 Cl6 F32 N16 O8 |
|---|---|
| Calculated formula | C170 H158 Ag4 As4 B4 Cl6 F32 N16 O8 |
| SMILES | [B]1(F)(F)[n]2c3cc(c2=C(c2c(cc(n12)C=Cc1ccc(cc1)C#[N][Ag]([N]#Cc1ccc(C=Cc2n4[B](F)(F)[n]5c(cc(c5=C(c4c(c2)C)c2c(cc(cc2C)C)C)C)C=Cc2ccc(cc2)C#[N][Ag]([N]#Cc2ccc(C=C3)cc2)([O]=C(OCC)C)[Ag]2([N]#Cc3ccc(C=Cc4cc(c5C(=c6c(cc([n]6[B](F)(F)n45)C=Cc4ccc(cc4)C#[N][Ag]([N]#Cc4ccc(C=Cc5n6[B](F)(F)[n]7c(cc(c7=C(c6c(c5)C)c5c(cc(cc5C)C)C)C)C=Cc5ccc(cc5)C#[N]2)cc4)[O]=C(OCC)C)C)c2c(cc(cc2C)C)C)C)cc3)[O]=C(OCC)C)cc1)[O]=C(OCC)C)C)c1c(cc(cc1C)C)C)C.F[As](F)(F)(F)([F-])F.[As](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl.F[As](F)(F)(F)([F-])F.[As](F)(F)(F)(F)(F)[F-].C(Cl)(Cl)Cl |
| Title of publication | Solvent and anion effects on the organization of a luminescent [2+2] BODIPY/Ag(I) metallamacrocycle in the crystalline state |
| Authors of publication | Zhang, Fan; Baudron, Stéphane; Hosseini, Mir Wais |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 12.7233 ± 0.0005 Å |
| b | 14.9725 ± 0.0006 Å |
| c | 23.8231 ± 0.001 Å |
| α | 90.384 ± 0.002° |
| β | 91.008 ± 0.002° |
| γ | 103.876 ± 0.002° |
| Cell volume | 4404.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 9 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.17 |
| Residual factor for significantly intense reflections | 0.0862 |
| Weighted residual factors for significantly intense reflections | 0.2291 |
| Weighted residual factors for all reflections included in the refinement | 0.2786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228599.cif |
| 198226 | 2017-06-29 | cif/ Adding structures of 7228596, 7228597, 7228598, 7228599, 7228600, 7228601 via cif-deposit CGI script. |
7228599.cif |
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Users of the data should acknowledge the original authors of the
structural data.