Crystallography Open Database

Information card for entry 1519480

1519479 << 1519480 >> 1519481

Preview

Coordinates	1519480.cif
External links	PubChem

Structure parameters

Formula	C12 H16 Cl F8 N4 O4 P3
Calculated formula	C12 H16 Cl F8 N4 O4 P3
SMILES	ClP1(=NP2(OCC(F)(F)C(F)(F)CO2)=NP2(OCC(F)(F)C(F)(F)CO2)=N1)N1CCCC1
Title of publication	C12H16ClF8N4O4P3
Authors of publication	Shaw, Robert. A.; Davies, David B.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	873
a	20.1599 ± 0.001 Å
b	11.7656 ± 0.0006 Å
c	8.7964 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2086.45 ± 0.19 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	36
Hermann-Mauguin space group symbol	C m c 21
Hall space group symbol	C 2c -2
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	1519480.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.	1519480.cif
136039	2015-05-11	cif/ Adding structures of 1519480 via cif-deposit CGI script.	1519480.cif