Crystallography Open Database

Information card for entry 7712188

Preview

Coordinates	7712188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H41 B Cl F4 N11 O6 Pd
Calculated formula	C41 H41 B Cl F4 N11 O6 Pd
SMILES	[n]12c3cccc1c1[n]4nn(CCOc5ccc(OCCNC(=O)c6cc(C(=O)NCCOc7ccc(OCCn8cc3[n]([Pd]24Cl)n8)cc7)ccc6)cc5)c1.N#CC.N#CC.[B](F)(F)(F)[F-]
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	9.3736 ± 0.0004 Å
b	14.5616 ± 0.0007 Å
c	17.2045 ± 0.0005 Å
α	75.166 ± 0.003°
β	77.178 ± 0.003°
γ	75.894 ± 0.004°
Cell volume	2169.5 ± 0.16 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0682
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for all reflections	0.0993
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0993
Goodness-of-fit parameter for all reflections included in the refinement	1.0045
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
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.	7712188.cif
280610	2023-01-26	cif/ Adding structures of 7712183, 7712184, 7712185, 7712186, 7712187, 7712188, 7712189, 7712190 via cif-deposit CGI script.	7712188.cif