Crystallography Open Database

Information card for entry 4083042

Preview

Coordinates	4083042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H65 Cl3 N2 O P2 Ru
Calculated formula	C47 H65 Cl3 N2 O P2 Ru
SMILES	C1N2c3cccc4cccc(c34)[N]31C[P](C1CCCCC1)(C1CCCCC1)[Ru]3(C#[O])(/C=C/c1ccccc1)([P](C2)(C1CCCCC1)C1CCCCC1)Cl.C(Cl)Cl
Title of publication	Dihydroperimidine-Derived PNP Pincer Complexes as Intermediates en Route to N-Heterocyclic Carbene Pincer Complexes
Authors of publication	Hill, Anthony F.; McQueen, Caitlin M. A.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	8
Pages of publication	1909
a	10.1115 ± 0.0002 Å
b	13.58 ± 0.0004 Å
c	17.8467 ± 0.0005 Å
α	90.4611 ± 0.001°
β	100.149 ± 0.0015°
γ	108.957 ± 0.0015°
Cell volume	2275.81 ± 0.11 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0487
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for all reflections	0.0937
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	0.9867
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
178719 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/30.	4083042.cif
112795	2014-05-04	cif/ Updating files of 4083039, 4083040, 4083041, 4083042 Original log message: Adding full bibliography for 4083039--4083042.cif.	4083042.cif
109607	2014-04-17	cif/ Adding structures of 4083039, 4083040, 4083041, 4083042 via cif-deposit CGI script.	4083042.cif