Crystallography Open Database

Information card for entry 4132472

Preview

Coordinates	4132472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C80 H132 Cl6 N6 O4 Pd2
Calculated formula	C80 H132 Cl6 N6 O4 Pd2
SMILES	C1NC(=O)c2cc(cc(c2)C(C)(C)C)C(=O)NCc2c(c(c(c(c2C)C)CNC(=O)c2cc(cc(c2)C(C)(C)C)C(=O)NCc2c(c(c1c(c2C)C)C)C)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[Cl]1[Pd](Cl)(Cl)[Cl][Pd]1(Cl)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC
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	11.4123 ± 0.0007 Å
b	13.8383 ± 0.0008 Å
c	14.9653 ± 0.0009 Å
α	102.685 ± 0.002°
β	95.062 ± 0.002°
γ	112.999 ± 0.002°
Cell volume	2082.2 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0514
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1106
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
242445 (current)	2019-11-26	cif/ Adding structures of 4132472 via cif-deposit CGI script.	4132472.cif