Crystallography Open Database

Information card for entry 4132469

Preview

Coordinates	4132469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H99 Au Cl13 N5 O4
Calculated formula	C67 H99 Au Cl13 N5 O4
SMILES	[Au](Cl)(Cl)(Cl)[Cl-].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	21.626 ± 0.003 Å
b	15.426 ± 0.002 Å
c	22.964 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	7660.9 ± 1.8 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.047
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0526
Weighted residual factors for all reflections included in the refinement	0.0578
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
242442 (current)	2019-11-26	cif/ Adding structures of 4132469 via cif-deposit CGI script.	4132469.cif