Crystallography Open Database

Information card for entry 1519870

1519869 << 1519870 >> 1519871

Preview

Coordinates	1519870.cif

Structure parameters

Formula	C12 H8 Cl8 F16 N6 O4 P6
Calculated formula	C12 H8 Cl8 F16 N6 O4 P6
SMILES	ClP1(Cl)=N[P@@]2(Cl)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO[P@]3(Cl)=NP(Cl)(Cl)=N[P@](Cl)(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CO[P@@](Cl)(=N1)N=2)=N3
Title of publication	C24H16Cl16F32N12O8P12
Authors of publication	Davies, David B.; Besli, S.; Kilic, A.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	266
a	20.9041 ± 0.0007 Å
b	14.5008 ± 0.0005 Å
c	5.9078 ± 0.0002 Å
α	90°
β	102.021 ± 0.002°
γ	90°
Cell volume	1751.54 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.2468
Weighted residual factors for all reflections included in the refinement	0.2484
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
215051 (current)	2019-05-13	cif/1 Fixing Z values and formulae	1519870.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.	1519870.cif
137203	2015-05-22	cif/ Adding structures of 1519870 via cif-deposit CGI script.	1519870.cif