Crystallography Open Database

Information card for entry 4132471

Preview

Coordinates	4132471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H99 Au Br4 Cl9 N5 O4
Calculated formula	C67 H99 Au Br4 Cl9 N5 O4
SMILES	[Au](Br)(Br)(Br)[Br-].O=C1NCc2c(c(c(CNC(=O)c3cc(C(=O)NCc4c(c(c(CNC(=O)c5cc1cc(c5)C(C)(C)C)c(c4C)C)C)C)cc(c3)C(C)(C)C)c(c2C)C)C)C.C(CCC)[N+](CCCC)(CCCC)CCCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Macrocyclic Receptor for Precious Gold, Platinum, or Palladium Coordination Complexes.
Authors of publication	Liu, Wenqi; Oliver, Allen G.; Smith, Bradley D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	22
Pages of publication	6810 - 6813
a	21.768 ± 0.003 Å
b	15.419 ± 0.002 Å
c	23.157 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7772.4 ± 1.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0687
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
242444 (current)	2019-11-26	cif/ Adding structures of 4132471 via cif-deposit CGI script.	4132471.cif