Crystallography Open Database

Information card for entry 7040263

Preview

Coordinates	7040263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 B5 Cl N6 O10 Ru
Calculated formula	C21 H30 B5 Cl N6 O10 Ru
SMILES	[Ru]123456(Cl)([n]7n(CN8C=1N(Cn1nccc1)C=C8)ccc7)[c]1([cH]6[cH]5[c]4([cH]3[cH]21)C(C)C)C.O1[B]2(OB(OB1O)O)OB(OB(O2)O)O
Title of publication	Ruthenium(ii) complexes of hemilabile pincer ligands: synthesis and catalysing the transfer hydrogenation of ketones.
Authors of publication	Nair, Ashwin G.; McBurney, Roy T.; Walker, D. Barney; Page, Michael J.; Gatus, Mark R. D.; Bhadbhade, Mohan; Messerle, Barbara A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	36
Pages of publication	14335 - 14342
a	11.3903 ± 0.0004 Å
b	11.8757 ± 0.0004 Å
c	23.6462 ± 0.0009 Å
α	90°
β	101.366 ± 0.002°
γ	90°
Cell volume	3135.84 ± 0.19 Å³
Cell temperature	150.04 K
Ambient diffraction temperature	150.04 K
Number of distinct elements	7
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	0.0431
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.1061
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
187114 (current)	2016-10-08	cif/ Updating files of 7040259, 7040260, 7040261, 7040262, 7040263, 7040264 Original log message: Adding full bibliography for 7040259--7040264.cif.	7040263.cif
185738	2016-08-11	cif/ Adding structures of 7040259, 7040260, 7040261, 7040262, 7040263, 7040264 via cif-deposit CGI script.	7040263.cif