Crystallography Open Database

Information card for entry 4134854

Preview

Coordinates	4134854.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C168 H277 N72 Pd12
Calculated formula	C168 H277 N72 Pd12
SMILES	[Pd]12([N]([C@@H]3CCCC[C@H]3[N]1(C)C)(C)C)n1n[n]3[Pd]4([N]([C@@H]5CCCC[C@H]5[N]4(C)C)(C)C)n4n[n]5[Pd]6([N]([C@@H]7CCCC[C@H]7[N]6(C)C)(C)C)n6n[n]2nc6c2ccc(cc2)c2n6[Pd]7([N]([C@H]8[C@H]([N]7(C)C)CCCC8)(C)C)[n]7nn8[Pd]9([N]([C@@H]%10CCCC[C@H]%10[N]9(C)C)(C)C)[n]9nn([Pd]%10([N]([C@@H]%11CCCC[C@H]%11[N]%10(C)C)(C)C)[n](n6)n2)c(n9)c2ccc(cc2)c2n6[Pd]9([N]([C@@H]%10CCCC[C@H]%10[N]9(C)C)(C)C)[n]9nn([Pd]%10([N]([C@H]%11[C@H]([N]%10(C)C)CCCC%11)(C)C)[n]%10nn([Pd]%11([N]([C@H]%12[C@H]([N]%11(C)C)CCCC%12)(C)C)[n](n6)n2)c(n%10)c2ccc(c4n5)cc2)c(n9)c2ccc(cc2)c2n4[Pd]5([N]([C@@H]6CCCC[C@H]6[N]5(C)C)(C)C)[n]5nn([Pd]6([N]([C@@H]9CCCC[C@H]9[N]6(C)C)(C)C)[n]6nn([Pd]9([N]([C@@H]%10CCCC[C@H]%10[N]9(C)C)(C)C)[n](n4)n2)c(n6)c2ccc(c1n3)cc2)c(n5)c1ccc(cc1)c8n7
Title of publication	Self-Assembly of Enantiopure Pd12 Tetrahedral Homochiral Nano-Cages with Tetrazole Linkers and Chiral Recognition.
Authors of publication	Howlader, Prodip; Zangrando, Ennio; Mukherjee, Partha Sarathi
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	24.943 ± 0.005 Å
b	25.029 ± 0.005 Å
c	48.678 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	30390 ± 11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1196
Goodness-of-fit parameter for all reflections included in the refinement	0.928
Diffraction radiation wavelength	0.7 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251364 (current)	2020-05-01	cif/ Adding structures of 4134854 via cif-deposit CGI script.	4134854.cif