Crystallography Open Database

Information card for entry 7712189

Preview

Coordinates	7712189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H38 B F4 I N10 O6 Pd
Calculated formula	C39 H38 B F4 I N10 O6 Pd
SMILES	[n]12c3cccc1c1[n]4nn(c1)CCOc1ccc(OCCNC(=O)c5cc(C(=O)NCCOc6ccc(OCCn7cc3[n]([Pd]24I)n7)cc6)ccc5)cc1.[B](F)(F)(F)[F-].N#CC
Title of publication	Supramolecular chemistry of two new bis(1,2,3-triazolyl)pyridine macrocycles: metal complexation, self-assembly and anion binding.
Authors of publication	David, Arthur H. G.; Goodwin, Rosemary J.; White, Nicholas G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	7
Pages of publication	1902 - 1912
a	9.66 ± 0.019 Å
b	13.938 ± 0.003 Å
c	17.09 ± 0.003 Å
α	109.45 ± 0.03°
β	100.95 ± 0.03°
γ	100.13 ± 0.03°
Cell volume	2058 ± 4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0978
Residual factor for significantly intense reflections	0.08
Weighted residual factors for all reflections	0.2555
Weighted residual factors for significantly intense reflections	0.2097
Weighted residual factors for all reflections included in the refinement	0.2522
Goodness-of-fit parameter for all reflections included in the refinement	0.9846
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283326 (current)	2023-05-05	cif/ Updating files of 7712183, 7712184, 7712185, 7712186, 7712187, 7712188, 7712189, 7712190 Original log message: Adding full bibliography for 7712183--7712190.cif.	7712189.cif
280610	2023-01-26	cif/ Adding structures of 7712183, 7712184, 7712185, 7712186, 7712187, 7712188, 7712189, 7712190 via cif-deposit CGI script.	7712189.cif