Crystallography Open Database

Information card for entry 1529330

Preview

Coordinates	1529330.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 F9 N6 O9 P S3
Calculated formula	C27 H22 F9 N6 O9 P S3
SMILES	S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.[P]12([n]3ccccc3c3[n]1cccc3)[n]1ccccc1c1[n]2cccc1.N#CC.N#CC
Title of publication	Bipyridine complexes of E3+(E = P, As, Sb, Bi): strong Lewis acids, sources of E(OTf)3and synthons for EIand EVcations
Authors of publication	Chitnis, Saurabh S.; Robertson, Alasdair P. M.; Burford, Neil; Patrick, Brian O.; McDonald, Robert; Ferguson, Michael J.
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	11
Pages of publication	6545
a	28.5371 ± 0.0009 Å
b	13.8414 ± 0.0005 Å
c	21.8775 ± 0.0007 Å
α	90°
β	124.553 ± 0.0013°
γ	90°
Cell volume	7117.1 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1157
Goodness-of-fit parameter for all reflections included in the refinement	1.13
Diffraction radiation probe	x-ray
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
170991 (current)	2015-12-09	cif/ Updating files of 1529324, 1529325, 1529326, 1529327, 1529328, 1529329, 1529330 Original log message: Adding full bibliography for 1529324--1529330.cif.	1529330.cif
152714	2015-08-04	cif/ Adding structures of 1529324, 1529325, 1529326, 1529327, 1529328, 1529329, 1529330 via cif-deposit CGI script.	1529330.cif