Crystallography Open Database

Information card for entry 7045619

Preview

Coordinates	7045619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H64 Ag2 B2 Cl8 F8 N12 O8
Calculated formula	C68 H64 Ag2 B2 Cl8 F8 N12 O8
SMILES	[B](F)(F)(F)[F-].c1(ccc(/C=C/C(=O)OC)cc1)N1C2N(Cc3ccc(cc3)CN3C=NN(C3=[Ag]=C3N(c4ccc(/C=C/C(=O)OC)cc4)N=CN3Cc3ccc(cc3)CN3C=NN(C3=[Ag]=2)c2ccc(cc2)/C=C/C(=O)OC)c2ccc(cc2)/C=C/C(=O)OC)C=N1.C(Cl)Cl.ClCCl.[B](F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
Title of publication	A macrocyclic silver polycarbene complex based on 1,2,4-triazole units: synthesis and postsynthetic modification.
Authors of publication	Zhang, Le; Han, Ying-Feng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	12
Pages of publication	4267 - 4272
a	9.0041 ± 0.0014 Å
b	10.5386 ± 0.0016 Å
c	20.971 ± 0.003 Å
α	94.863 ± 0.002°
β	93.285 ± 0.002°
γ	106.354 ± 0.002°
Cell volume	1895.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0426
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
230047 (current)	2019-11-17	cif/ Updating files of 7045619 Original log message: Adding full bibliography for 7045619.cif.	7045619.cif
206392	2018-02-13	cif/ Adding structures of 7045619 via cif-deposit CGI script.	7045619.cif