Crystallography Open Database

Information card for entry 1519548

1519547 << 1519548 >> 1519549

Preview

Coordinates	1519548.cif

Structure parameters

Formula	C31 H57 F12 N21 O18 S4 Zn2
Calculated formula	C31 H57 F12 N21 O18 S4 Zn2
SMILES	[Zn]12345[N](=C(C)C(C)=[N]1[N]1[Zn]67([N](=C(C=1C)C)N)([N](=C(C(C)=[N]6N)C)[N]3=C(C(C)=[N]2N)C)[N](=C(C(C)=[N]7N)C)[N]5=C(C(C)=[N]4N)C)N.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-].CN(=O)=O.CN(=O)=O.CN(=O)=O
Title of publication	C31H57F12N21O18S4Zn2
Authors of publication	Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	984
a	12.0821 ± 0.0004 Å
b	12.956 ± 0.0004 Å
c	19.5478 ± 0.0008 Å
α	94.144 ± 0.002°
β	97.469 ± 0.002°
γ	107.855 ± 0.002°
Cell volume	2867.39 ± 0.18 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	0.1795
Residual factor for significantly intense reflections	0.1287
Weighted residual factors for significantly intense reflections	0.3726
Weighted residual factors for all reflections included in the refinement	0.4077
Goodness-of-fit parameter for all reflections included in the refinement	1.504
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.	1519548.cif
136146	2015-05-13	cif/ Adding structures of 1519548 via cif-deposit CGI script.	1519548.cif