Crystallography Open Database

Information card for entry 1520275

1520274 << 1520275 >> 1520276

Preview

Coordinates	1520275.cif

Structure parameters

Formula	C17.5 H36.5 Cl0.5 N10 O8 P6
Calculated formula	C17.33 H36.66 Cl0.66 N10 O8 P6
SMILES	ClCCl.P12(OCC3(CO1)COP1(OC3)=N[P@@]3(OCCCN3)=N[P@@]3(OCCCN3)=N1)=N[P@]1(OCCCN1)=N[P@]1(OCCCN1)=N2
Title of publication	C17.50H36.50Cl0.50N10O8P6
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Davies, David B.; Kilic, Adem
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	417
a	9.6107 ± 0.0003 Å
b	13.1064 ± 0.0003 Å
c	13.7556 ± 0.0004 Å
α	95.945 ± 0.002°
β	108.667 ± 0.001°
γ	103.67 ± 0.002°
Cell volume	1564.51 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1308
Residual factor for significantly intense reflections	0.1088
Weighted residual factors for significantly intense reflections	0.2639
Weighted residual factors for all reflections included in the refinement	0.2806
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176429 (current)	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	1520275.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.	1520275.cif
137905	2015-06-04	cif/ Adding structures of 1520275 via cif-deposit CGI script.	1520275.cif