Crystallography Open Database

Information card for entry 1519572

1519571 << 1519572 >> 1519573

Preview

Coordinates	1519572.cif
External links	PubChem

Structure parameters

Formula	C13 H10 F4 I2 N2 O2 S
Calculated formula	C13 H10 F4 I2 N2 O2 S
SMILES	c1(c(c(c(c(c1F)F)I)F)F)I.C1(=S)N(C)C=CN1C(=O)OCC
Title of publication	C13H10F4I2N2O2S
Authors of publication	Bricklebank, Neil; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2003
Pages of publication	900
a	21.0514 ± 0.0003 Å
b	7.0276 ± 0.0001 Å
c	24.2942 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3594.1 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0785
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519572.cif
176428	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.	1519572.cif
136178	2015-05-13	cif/ Adding structures of 1519572 via cif-deposit CGI script.	1519572.cif