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Information card for entry 7218169
Preview
Coordinates | 7218169.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H38 N4 O6 P2 Pd |
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Calculated formula | C40 H38 N4 O6 P2 Pd |
SMILES | c12=C(c3ccc4=C(c5ccc6C(=c7ccc8C(=c(n2[Pd]([n]78)(n56)[n]34)cc1)P(=O)(OCC)OCC)c1ccccc1)P(=O)(OCC)OCC)c1ccccc1 |
Title of publication | Insights into the crystal packing of phosphorylporphyrins based on the topology of their intermolecular interaction energies |
Authors of publication | Zubatyuk, Roman I.; Sinelshchikova, Anna A.; Enakieva, Yulia Y.; Gorbunova, Yulia G.; Tsivadze, Aslan Y.; Nefedov, Sergey E.; Bessmertnykh-Lemeune, Alla; Guilard, Roger; Shishkin, Oleg V. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 45 |
Pages of publication | 10428 |
a | 16.128 ± 0.004 Å |
b | 18.158 ± 0.005 Å |
c | 13.503 ± 0.003 Å |
α | 90° |
β | 113.57 ± 0.003° |
γ | 90° |
Cell volume | 3624.5 ± 1.6 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296.15 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0932 |
Residual factor for significantly intense reflections | 0.0442 |
Weighted residual factors for significantly intense reflections | 0.0793 |
Weighted residual factors for all reflections included in the refinement | 0.094 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.979 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7218169.html
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