Crystallography Open Database

Information card for entry 7045140

Preview

Coordinates	7045140.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	sef3_8_0m
Chemical name	sef3_8_0m
Formula	C40 H49 B2 F8 N10 P Ru
Calculated formula	C40 H49 B2 F8 N10 P Ru
SMILES	C12Nc3cc(c(cc3N1CC[P]1(CCN3C(Nc4cc(c(cc34)C)C)=[Ru]=21([N]#CC)([N]#CC)[N]#CC)c1ccccc1)C)C.C(#N)C.C(#N)C.C(#N)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
Title of publication	Synthetic routes to a coordinatively unsaturated ruthenium complex supported by a tripodal, protic bis(N-heterocyclic carbene) phosphine ligand.
Authors of publication	Flowers, S. E.; Johnson, M. C.; Pitre, B. Z.; Cossairt, B. M.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	4
Pages of publication	1276 - 1283
a	13.1696 ± 0.0006 Å
b	17.1948 ± 0.0008 Å
c	20.3695 ± 0.001 Å
α	90°
β	94.836 ± 0.003°
γ	90°
Cell volume	4596.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1043
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation probe	x-ray
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
229524 (current)	2019-11-17	cif/ Updating files of 7045138, 7045139, 7045140 Original log message: Adding full bibliography for 7045138--7045140.cif.	7045140.cif
204476	2017-12-22	cif/ Adding structures of 7045138, 7045139, 7045140 via cif-deposit CGI script.	7045140.cif