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Information card for entry 2021486
Preview
Coordinates | 2021486.cif |
---|---|
Structure factors | 2021486.hkl |
Original IUCr paper | HTML |
Chemical name | Bis(piperidine)(5,10,15,20-tetraphenylporphyrinato)manganese(III) dichloride |
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Formula | C54 H50 Cl Mn N6 |
Calculated formula | C54 H50 Cl2 Mn N6 |
SMILES | [Mn]123(n4c5=C(c6ccccc6)c6[n]1c(=C(c1n3c(C(=c3[n]2c(cc3)C(=c4cc5)c2ccccc2)c2ccccc2)cc1)c1ccccc1)cc6)([NH]1CCCCC1)[NH]1CCCCC1.[Cl-].[Cl-] |
Title of publication | Crystallographic identification of a series of manganese porphyrin complexes with nitrogenous bases |
Authors of publication | Lahanas, Nicole; Kucheryavy, Pavel; Lalancette, Roger A.; Lockard, Jenny V. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 3 |
a | 10.5211 ± 0.0001 Å |
b | 11.9123 ± 0.0001 Å |
c | 12.6355 ± 0.0001 Å |
α | 66.1342 ± 0.0005° |
β | 78.3107 ± 0.0005° |
γ | 89.5778 ± 0.0006° |
Cell volume | 1413.24 ± 0.02 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0451 |
Residual factor for significantly intense reflections | 0.0449 |
Weighted residual factors for significantly intense reflections | 0.1145 |
Weighted residual factors for all reflections included in the refinement | 0.1147 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
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Users of the data should acknowledge the original authors of the
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