Crystallography Open Database

Information card for entry 1520408

1520407 << 1520408 >> 1520409

Preview

Coordinates	1520408.cif

Structure parameters

Formula	C13 H13 Cl2 N4 O6 Si
Calculated formula	C13 H13 Cl2 N4 O6 Si
SMILES	c1c(ccc2[n]1C[Si]1(C[n]3cc(ccc3=[O]1)N(=O)=O)(C)[O]=2)N(=O)=O.[Cl-].[Cl-]
Title of publication	C13H13Cl2N4O6Si
Authors of publication	Taylor, P. G.; Callear, Samantha K.; Stephenson, Richard; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	660
a	10.2948 ± 0.0003 Å
b	12.6066 ± 0.0004 Å
c	14.3449 ± 0.0004 Å
α	90°
β	109.01 ± 0.002°
γ	90°
Cell volume	1760.18 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0445
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	1520408.cif
138902	2015-06-08	cif/ Adding structures of 1520408 via cif-deposit CGI script.	1520408.cif