Crystallography Open Database

Information card for entry 1543354

Preview

Coordinates	1543354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H108 N42 O22 Pd6
Calculated formula	C60 H108 N42 O22 Pd6
SMILES	n1[n]2[Pd]3(n4c5n[n]([Pd]6([n]7nn8[Pd]9(n(n2)c1c1cccc(c2nn%10[Pd]%11(n%12c(n[n]([Pd]%13([n]%14nn([Pd]%15([N](C)(C)CC[N]%15(C)C)[n]2n%10)nc%14c2cccc(c7n8)c2)[N](C)(C)CC[N]%13(C)C)n%12)c2cc5ccc2)[N](C)(C)CC[N]%11(C)C)c1)[N](C)(CC[N]9(C)C)C)[N](C)(C)CC[N]6(C)C)n4)[N](CC[N]3(C)C)(C)C.N(=O)(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].O.O.O=N(=O)[O-].N(=O)(=O)[O-].O.O
Title of publication	Face and edge directed self-assembly of Pd12tetrahedral nano-cages and their self-sorting
Authors of publication	Howlader, Prodip; Mukherjee, Partha Sarathi
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	9
Pages of publication	5893
a	18.5319 ± 0.0014 Å
b	22.2301 ± 0.0018 Å
c	28.691 ± 0.002 Å
α	90°
β	95.243 ± 0.002°
γ	90°
Cell volume	11770.3 ± 1.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.2335
Weighted residual factors for all reflections included in the refinement	0.2452
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
186328 (current)	2016-09-10	cif/ Updating files of 1543353, 1543354, 1543355 Original log message: Adding full bibliography for 1543353--1543355.cif.	1543354.cif
183074	2016-05-22	cif/ Adding structures of 1543353, 1543354, 1543355 via cif-deposit CGI script.	1543354.cif