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Information card for entry 4113431
Preview
Coordinates | 4113431.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C102.5 H135 N6 Ni1.5 O13.5 |
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Calculated formula | C102.5 H122.5 N6 Ni1.5 O13.5 |
Title of publication | Origin of the Red Shifts in the Optical Absorption Bands of Nonplanar Tetraalkylporphyrins |
Authors of publication | Raid E. Haddad; Stéphanie Gazeau; Jacques Pécaut; Jean-Claude Marchon; Craig J. Medforth; John A. Shelnutt |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 1253 - 1268 |
a | 20.795 ± 0.0017 Å |
b | 25.6061 ± 0.0018 Å |
c | 43.291 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 23052 ± 3 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 5 |
Space group number | 20 |
Hermann-Mauguin space group symbol | C 2 2 21 |
Hall space group symbol | C 2c 2 |
Residual factor for all reflections | 0.1943 |
Residual factor for significantly intense reflections | 0.0946 |
Weighted residual factors for significantly intense reflections | 0.2254 |
Weighted residual factors for all reflections included in the refinement | 0.2545 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
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/4113431.html
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