Crystallography Open Database

Information card for entry 4079531

Preview

Coordinates	4079531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 N4 O10 W2
Calculated formula	C24 H18 N4 O10 W2
SMILES	[W](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])=C1NCCN1Cc1cc(ccc1)CN1CCNC1=[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	N,N′-Dialkylation Catalyzed by Bimetallic Iridium Complexes Containing a Saturated Bis-N-Heterocyclic Carbene (NHC) Ligand
Authors of publication	Kuo, Hsin-Ya; Liu, Yi-Hong; Peng, Shie-Ming; Liu, Shiuh-Tzung
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	20
Pages of publication	7248
a	10.765 ± 0.0001 Å
b	11.5015 ± 0.0002 Å
c	12.5253 ± 0.0002 Å
α	88.76 ± 0.001°
β	65.414 ± 0.002°
γ	84.114 ± 0.001°
Cell volume	1402.39 ± 0.04 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0528
Weighted residual factors for all reflections included in the refinement	0.0561
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
178684 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/95.	4079531.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079531.cif
72467	2013-01-21	cif/ Adding structures of 4079531, 4079532 via cif-deposit CGI script.	4079531.cif