Crystallography Open Database

Information card for entry 1519747

1519746 << 1519747 >> 1519748

Preview

Coordinates	1519747.cif

Structure parameters

Formula	C157 H115 F15 Gd4 N72 O39 S6
Calculated formula	C157 H115 F15 Gd4 N72 O39 S6
SMILES	[Gd]123456([OH2])([OH][Gd]789%10([OH2])([n]%11c(C(=N/N=C(/c%12ccccn%12)N)O7)cccc%11C(=N\N=C(\c7ccccn7)N)\O8)([n]7c(C(=N[N]4=C(c4cccc[n]34)N)[O]59)cccc7C(=NN=C(N)c3ccccn3)O%10)[O]6C(c3cccc(c4[nH]nc(c5ccccn5)n4)n3)=N/N=C(/c3ccccn3)N)[n]3c(C(=N/N=C(/c4ccccn4)N)O1)cccc3C(=N/N=C(/c1ccccn1)N)O2.[Gd]123456([OH2])([OH][Gd]789%10([OH2])([n]%11c(C(=NN=C(N)c%12ccccn%12)O7)cccc%11C(=N/N=C(/c7ccccn7)N)O8)([n]7c(C(=N[N]4=C(N)c4cccc[n]34)[O]59)cccc7C(=N/N=C(c3ccccn3)\N)O%10)[O]6C(c3cccc(c4[nH]nc(c5ccccn5)n4)n3)=N/N=C(/c3ccccn3)N)[n]3c(C(=N/N=C(c4ccccn4)\N)O1)cccc3C(=N/N=C(c1ccccn1)\N)O2.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]
Title of publication	C157H115F15Gd4N72O39S6
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2005
Pages of publication	1062
a	16.414 ± 0.002 Å
b	17.763 ± 0.005 Å
c	39.364 ± 0.009 Å
α	89.111 ± 0.018°
β	78.093 ± 0.014°
γ	78.667 ± 0.014°
Cell volume	11007 ± 4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2095
Residual factor for significantly intense reflections	0.1232
Weighted residual factors for significantly intense reflections	0.3229
Weighted residual factors for all reflections included in the refinement	0.3694
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519747.cif
136969	2015-05-19	cif/ Adding structures of 1519747 via cif-deposit CGI script.	1519747.cif