Crystallography Open Database

Information card for entry 1520268

1520267 << 1520268 >> 1520269

Preview

Coordinates	1520268.cif

Structure parameters

Formula	C18 H24 N5 O4 P3
Calculated formula	C18 H24 N5 O4 P3
SMILES	c1(ccccc1)OP1(=NP2(=NP3(=N1)NCCCO3)NCCCO2)Oc1ccccc1
Title of publication	C18H24N5O4P3
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Davies, David B.; Kilic, A.; Yesilot, Serkan
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	410
a	6.3073 ± 0.0001 Å
b	17.6438 ± 0.0004 Å
c	9.5481 ± 0.0002 Å
α	90°
β	96.552 ± 0.001°
γ	90°
Cell volume	1055.62 ± 0.04 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0654
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
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.	1520268.cif
137898	2015-06-04	cif/ Adding structures of 1520268 via cif-deposit CGI script.	1520268.cif