Crystallography Open Database

Information card for entry 7111479

Preview

Coordinates	7111479.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49.5 H69 Cl3 F6 N4 O6 P2 S2
Calculated formula	C49 H68 Cl2 F6 N4 O6 P2 S2
SMILES	P([n+]1ccc(cc1)c1cc[n+](P=Nc2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)cc1)=Nc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.[O-]S(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.ClCCl
Title of publication	Donor-rich and acceptor-rich pyridine-phosphadiazonium adducts: Diversifying the Lewis acceptor chemistry of phosphorus(iii)
Authors of publication	Burford, Neil; Spinney, Heather A.; Ferguson, Michael J.; McDonald, Robert
Journal of publication	Chemical Communications
Year of publication	2004
Journal issue	23
Pages of publication	2696 - 2697
a	10.1616 ± 0.0004 Å
b	16.9451 ± 0.0006 Å
c	18.9324 ± 0.0007 Å
α	110.811 ± 0.0007°
β	91.4223 ± 0.0007°
γ	90.1012 ± 0.0007°
Cell volume	3046.1 ± 0.2 Å³
Cell temperature	193 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1406
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111479.cif
96532	2014-01-29	cif/ Adding structures of 7111478, 7111479 via cif-deposit CGI script.	7111479.cif