Crystallography Open Database

Information card for entry 1519298

1519297 << 1519298 >> 1519299

Preview

Coordinates	1519298.cif

Structure parameters

Formula	C20 H30 Cl2 Fe N6 O8
Calculated formula	C20 H30 Cl2 Fe N6 O8
SMILES	[Fe]12345[N]6(c7ccccc7[NH2]2)CC[NH]5CC[N]4(c2ccccc2[NH2]3)CC[NH]1CC6.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	C20H30Cl2FeN6O8
Authors of publication	Fallis, Ian A.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2001
Pages of publication	726
a	19.0961 ± 0.0008 Å
b	8.5356 ± 0.0005 Å
c	16.7145 ± 0.0007 Å
α	90°
β	115.869 ± 0.004°
γ	90°
Cell volume	2451.4 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0601
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
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.	1519298.cif
135648	2015-05-06	cif/ Adding structures of 1519298 via cif-deposit CGI script.	1519298.cif