Crystallography Open Database

Information card for entry 7120127

7120126 << 7120127 >> 7120128

Preview

Coordinates	7120127.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[(Carbonyl)(cyanido)(ethinyldiphenylphosphine){hydridotris(3,4,5-trimethylpyrazolyl)borate}tungsten(II)]
Formula	C50.5 H78.6 B N7 O P W
Calculated formula	C34 H39 B N7 O P W
SMILES	[W]123([n]4n([BH](n5[n]1c(c(c5C)C)C)n1[n]2c(c(c1C)C)C)c(c(c4C)C)C)([C](#[CH]3)P(c1ccccc1)c1ccccc1)(C#[O])[C]#N
Title of publication	Synthesis and activation potential of an open shell diphosphine.
Authors of publication	Helmdach, Kai; Ludwig, Stephan; Villinger, Alexander; Hollmann, Dirk; Kösters, Jutta; Seidel, Wolfram W.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
a	16.4962 ± 0.001 Å
b	10.3883 ± 0.0007 Å
c	22.0051 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3771 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	7
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0787
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1067
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
196707 (current)	2017-05-18	cif/ Adding structures of 7120121, 7120122, 7120123, 7120124, 7120125, 7120126, 7120127, 7120128 via cif-deposit CGI script.	7120127.cif