Crystallography Open Database

Information card for entry 4108973

Preview

Coordinates	4108973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H31 B F3 N8 O6 P S W
Calculated formula	C22 H31 B F3 N8 O6 P S W
SMILES	[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1C=C([NH+]=C[CH]3=1)C1(OCCO1)C.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Isomerization Dynamics and Control of the η2/N Equilibrium for Pyridine Complexes
Authors of publication	David A. Delafuente; George W. Kosturko; Peter M. Graham; W. Hill Harman; William H. Myers; Yogesh Surendranath; Rachel C. Klet; Kevin D. Welch; Carl O. Trindle; Michal Sabat; W. Dean Harman
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	406 - 416
a	12.0843 ± 0.0007 Å
b	14.9833 ± 0.0008 Å
c	16.5629 ± 0.0009 Å
α	90°
β	100.734 ± 0.001°
γ	90°
Cell volume	2946.4 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	9
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0609
Weighted residual factors for all reflections included in the refinement	0.0638
Goodness-of-fit parameter for all reflections included in the refinement	0.937
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
178835 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/89.	4108973.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108973.cif
57680	2012-05-18	cif/ Adding structures of 4108973 via cif-deposit CGI script.	4108973.cif