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Information card for entry 1555860
Preview
Coordinates | 1555860.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C116 H122 B2 F4 N8 O6 |
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Calculated formula | C116 H122 B2 F4 N8 O6 |
SMILES | n1c2ccc1c1c(c(c3ccc4C(c5c(cc(cc5C)C)C)=c5ccc(c6cc(C)cc(c6OC)c6ccc(=C(c7ccc(c8c(OC)c(cc(C)c8)c8ccc9C(=c%10ccc(c%11cc(cc(c%12ccc(C=2c2c(C)cc(cc2C)C)[nH]%12)c%11OC)C)[n]%10[B](F)(F)n89)c2c(cc(cc2C)C)C)[nH]7)c2c(cc(C)cc2C)C)n6)[n]5[B](F)(F)n34)cc(C)c1)OC.O(C(C)C)C(C)C.O(C(C)C)C(C)C |
Title of publication | m-Phenylene-Linked Dipyrrins and Their Boron-Difluoride Complexes as Variously Shaped Macrocyclic Oligomers. |
Authors of publication | Uchida, Junji; Nakamura, Takashi; Yamamura, Masaki; Yamaguchi, Gento; Nabeshima, Tatsuya |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 20 |
Pages of publication | 5380 - 5383 |
a | 32.715 ± 0.006 Å |
b | 32.715 ± 0.006 Å |
c | 20.819 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 22282 ± 7 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 114 |
Hermann-Mauguin space group symbol | P -4 21 c |
Hall space group symbol | P -4 2n |
Residual factor for all reflections | 0.0494 |
Residual factor for significantly intense reflections | 0.0444 |
Weighted residual factors for significantly intense reflections | 0.1102 |
Weighted residual factors for all reflections included in the refinement | 0.1132 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1555860.html
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Users of the data should acknowledge the original authors of the
structural data.