Crystallography Open Database

Information card for entry 1514972

Preview

Coordinates	1514972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H84 Ag3 B3 F12 N18 O6
Calculated formula	C90 H84 Ag3 B3 F12 N18 O6
SMILES	[Ag]1=C2N3[C@@H](Cc4ccccc4)COCC3=NN2c2cccc(N3N=C4N(C3=[Ag]=C3N5[C@@H](Cc6ccccc6)COCC5=NN3c3cccc(N5N=C6N(C5=[Ag]=C5N7[C@@H](Cc8ccccc8)COCC7=NN5c5cccc(N7N=C8N(C=17)[C@H](COC8)Cc1ccccc1)c5)[C@H](COC6)Cc1ccccc1)c3)[C@H](COC4)Cc1ccccc1)c2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Ligand-switching and counteranion-induced hierarchical self-assembly of silver-NHC complexes
Authors of publication	Wei, Siping; Li, Xiyu; Yang, Zhuang; Lan, Jingbo; Gao, Ge; Xue, Ying; You, Jingsong
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	2
Pages of publication	359
a	17.3399 ± 0.0003 Å
b	17.3399 ± 0.0003 Å
c	18.6738 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	4862.47 ± 0.14 Å³
Cell temperature	567.3 K
Ambient diffraction temperature	567.3 K
Number of distinct elements	7
Space group number	173
Hermann-Mauguin space group symbol	P 63
Hall space group symbol	P 6c
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1156
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514972.cif
110831	2014-04-20	cif/ Adding structures of 1514969, 1514970, 1514971, 1514972, 1514973, 1514974, 1514975 via cif-deposit CGI script.	1514972.cif