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Information card for entry 1550945
Preview
Coordinates | 1550945.cif |
---|---|
Structure factors | 1550945.hkl |
Original IUCr paper | HTML |
Common name | 1,1'-Bis(4-bromophenyl)-3,3'-diphenylferrocene |
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Formula | C34 H24 Br2 Fe |
Calculated formula | C34 H24 Br2 Fe |
SMILES | Brc1ccc([c]23[Fe]456789%10([cH]2[c]4([cH]5[cH]36)c2ccccc2)[c]2([cH]%10[cH]9[c]8([cH]72)c2ccccc2)c2ccc(Br)cc2)cc1 |
Title of publication | 1,1'-Bis(4-bromophenyl)-3,3'-diphenylferrocene |
Authors of publication | Peloquin, Andrew J.; Smith, Madelyn B.; Balaich, Gary J.; Iacono, Scott T. |
Journal of publication | IUCrData |
Year of publication | 2019 |
Journal volume | 4 |
Journal issue | 4 |
Pages of publication | x190487 |
a | 24.2914 ± 0.0017 Å |
b | 14.3317 ± 0.001 Å |
c | 7.5014 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2611.5 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0637 |
Residual factor for significantly intense reflections | 0.0461 |
Weighted residual factors for significantly intense reflections | 0.0954 |
Weighted residual factors for all reflections included in the refinement | 0.1033 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
214796 (current) | 2019-04-26 | cif/ hkl/ Adding structures of 1550945 via cif-deposit CGI script. |
1550945.cif 1550945.hkl |
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Users of the data should acknowledge the original authors of the
structural data.