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Information card for entry 4132438
Preview
Coordinates | 4132438.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C198 H239 F24 N40 O3 P4 Pd8 S3 |
---|---|
Calculated formula | C198 H239 F24 N40 O3 P4 Pd8 S3 |
SMILES | [Pd]12([N](C)(CC[N]1(C)C)C)[n]1ccc(c3cc4c5ccc(c6cc7c8cc[n]([Pd]9([N](CC[N]9(C)C)(C)C)[n]9ccc(c%10cc%11cc(c%12cc[n]([Pd]%13([N](CC[N]%13(C)C)(C)C)[n]%13ccc(c%14cc%15c%16ccc(c%17cc(c%18cc[n]([Pd]%19([N](C)(CC[N]%19(C)C)C)[n]%19ccc(c(c6)n7)cc%19)cc%18)nc(c6cc[n]([Pd]7([N](C)(C)CC[N]7(C)[C])[n]7ccc(cc7)c7cc(cc(c%18cc[n]2cc%18)n7)c2ccc(c7cc(c%18cc[n]([Pd]%19([N](C)(C)CC[N]%19(C)C)[n]%19ccc(c(c%15)n%14)cc%19)cc%18)nc(c%14cc[n]([Pd]%15([N](CC[N]%15(C)C)(C)C)[n]%15ccc(c%18cc(cc(c%19cc[n]([Pd]%20([N](CC[N]%20(C)C)(C)C)[n]%20ccc(c(c4)n3)cc%20)cc%19)n%18)c3ccc%11cc3)cc%15)cc%14)c7)cc2)cc6)c%17)cc%16)cc%13)cc%12)n%10)cc9)cc8)cc5)cc1.CS(C)=O.CS(C)=O.CS(C)=O.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].P1(F)([F][F]1)(F)(F)F |
Title of publication | Self-Assembled Pd(II) Barrels as Containers for Transient Merocyanine Form and Reverse Thermochromism of Spiropyran. |
Authors of publication | Howlader, Prodip; Mondal, Bijnaneswar; Purba, Prioti Choudhury; Zangrando, Ennio; Mukherjee, Partha Sarathi |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2018 |
Journal volume | 140 |
Journal issue | 25 |
Pages of publication | 7952 - 7960 |
a | 30.43 ± 0.006 Å |
b | 31.273 ± 0.006 Å |
c | 32.258 ± 0.007 Å |
α | 117.87 ± 0.03° |
β | 104.25 ± 0.03° |
γ | 104.17 ± 0.03° |
Cell volume | 23870 ± 16 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0925 |
Residual factor for significantly intense reflections | 0.0803 |
Weighted residual factors for significantly intense reflections | 0.2426 |
Weighted residual factors for all reflections included in the refinement | 0.2575 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
Diffraction radiation wavelength | 0.7 Å |
Diffraction radiation type | synchrotron |
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/4132438.html
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