Crystallography Open Database

Information card for entry 4063918

Preview

Coordinates	4063918.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	kms239
Chemical name	kms239
Formula	C35 H44 Ir N4 P
Calculated formula	C35 H44 Ir N4 P
SMILES	c12c3cccc1CN1C(N(C=C1)c1c(cc(cc1C)C)C)=[IrH2]2(=C1N(C3)C=CN1c1c(cc(cc1C)C)C)[P](C)(C)C
Title of publication	Synthesis, Structure, and Reactivity of Iridium NHC Pincer Complexes
Authors of publication	Schultz, Katherine M.; Goldberg, Karen I.; Gusev, Dmitry G.; Heinekey, D. Michael
Journal of publication	Organometallics
Year of publication	2011
Journal volume	30
Journal issue	6
Pages of publication	1429
a	11.1573 ± 0.0003 Å
b	10.3737 ± 0.0003 Å
c	28.4376 ± 0.0007 Å
α	90°
β	97.465 ± 0.002°
γ	90°
Cell volume	3263.54 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0741
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0596
Weighted residual factors for all reflections included in the refinement	0.0677
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
178534 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/39.	4063918.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4063918.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063918.cif
32721	2012-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4063918, 4063919 via cif-deposit CGI script.	4063918.cif