Crystallography Open Database

Information card for entry 4083041

Preview

Coordinates	4083041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H61 Cl N2 O P2 Ru
Calculated formula	C44 H61 Cl N2 O P2 Ru
SMILES	C1[N]23c4cccc5cccc(c45)N1C[P](C1CCCCC1)(C1CCCCC1)[Ru]3(c1ccccc1)(C#[O])(Cl)[P](C2)(C1CCCCC1)C1CCCCC1
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	10.1802 ± 0.0001 Å
b	25.0778 ± 0.0003 Å
c	15.6446 ± 0.0002 Å
α	90°
β	90.1356 ± 0.0008°
γ	90°
Cell volume	3994.01 ± 0.08 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0508
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for all reflections	0.0901
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0901
Goodness-of-fit parameter for all reflections included in the refinement	1.0151
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4083041.cif
112795	2014-05-04	cif/ Updating files of 4083039, 4083040, 4083041, 4083042 Original log message: Adding full bibliography for 4083039--4083042.cif.	4083041.cif
109607	2014-04-17	cif/ Adding structures of 4083039, 4083040, 4083041, 4083042 via cif-deposit CGI script.	4083041.cif