Crystallography Open Database

Information card for entry 7712183

Preview

Coordinates	7712183.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H43 Cl2 N9 O7 S
Calculated formula	C40 H43 Cl2 N9 O7 S
SMILES	n1c2cccc1c1cn(nn1)CCOc1ccc(cc1)OCCNC(=O)c1cc(ccc1)C(=O)NCCOc1ccc(cc1)OCCn1nnc2c1.S(=O)(C)C.ClCCl
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	20.1781 ± 0.0004 Å
b	22.0626 ± 0.0004 Å
c	19.6871 ± 0.0003 Å
α	90°
β	109.676 ± 0.0019°
γ	90°
Cell volume	8252.6 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0754
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for all reflections	0.197
Weighted residual factors for significantly intense reflections	0.188
Weighted residual factors for all reflections included in the refinement	0.197
Goodness-of-fit parameter for all reflections included in the refinement	0.9996
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7712183.cif
280610	2023-01-26	cif/ Adding structures of 7712183, 7712184, 7712185, 7712186, 7712187, 7712188, 7712189, 7712190 via cif-deposit CGI script.	7712183.cif