Crystallography Open Database

Information card for entry 7712184

Preview

Coordinates	7712184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H43 N9 O9 Zn
Calculated formula	C38 H43 N9 O9 Zn
SMILES	c12cccc3c4cn5CCOc6ccc(cc6)OCCNC(=O)c6cc(C(=O)NCCOc7ccc(cc7)OCCn7cc1[n](n7)[Zn]([n]23)([n]4n5)([OH2])([OH]C)[OH2])ccc6
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	13.835 ± 0.003 Å
b	26.283 ± 0.005 Å
c	17.57 ± 0.004 Å
α	90°
β	111.88 ± 0.03°
γ	90°
Cell volume	5929 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1516
Residual factor for significantly intense reflections	0.1366
Weighted residual factors for significantly intense reflections	0.3436
Weighted residual factors for all reflections included in the refinement	0.3509
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	7712184.cif
280610	2023-01-26	cif/ Adding structures of 7712183, 7712184, 7712185, 7712186, 7712187, 7712188, 7712189, 7712190 via cif-deposit CGI script.	7712184.cif