Crystallography Open Database

Information card for entry 4084305

Preview

Coordinates	4084305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H37 Ir N2
Calculated formula	C37 H37 Ir N2
SMILES	[Ir]12345([NH2]C(c6c5cccc6)(c5ccccc5)c5ccccc5)(n5ccc6ccccc56)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
Title of publication	Heterolysis of NH-Indoles by Bifunctional Amido Complexes and Applications to Carboxylation with Carbon Dioxide
Authors of publication	Ueno, Atsushi; Kayaki, Yoshihito; Ikariya, Takao
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	17
Pages of publication	4479
a	10.878 ± 0.003 Å
b	14.273 ± 0.004 Å
c	19.279 ± 0.005 Å
α	90°
β	97.36 ± 0.004°
γ	90°
Cell volume	2968.6 ± 1.4 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178732 (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 4/08/43.	4084305.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	4084305.cif
122505	2014-08-26	cif/ Adding structures of 4084304, 4084305, 4084306, 4084307 via cif-deposit CGI script.	4084305.cif