Crystallography Open Database

Information card for entry 4106271

Preview

Coordinates	4106271.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H55 B Ir2 N2
Calculated formula	C44 H55 B Ir2 N2
SMILES	[Ir]1234567([Ir]89%10%11([NH2]1)([NH2]2)([c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[H]7)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	H-H and N-H Bond Cleavage of Dihydrogen and Ammonia with a Bifunctional Parent Imido (NH)-Bridged Diiridium Complex
Authors of publication	Takashi Kimura; Naoyuki Koiso; Koji Ishiwata; Shigeki Kuwata; Takao Ikariya
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	8880 - 8883
a	13.564 ± 0.003 Å
b	14.299 ± 0.003 Å
c	21.074 ± 0.005 Å
α	90°
β	103.713 ± 0.003°
γ	90°
Cell volume	3970.8 ± 1.5 Å³
Cell temperature	93.1 K
Ambient diffraction temperature	93.1 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 significantly intense reflections	0.022
Weighted residual factors for all reflections included in the refinement	0.0521
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
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.	4106271.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106271.cif
53069	2012-04-17	cif/ Adding structures of 4106271 via cif-deposit CGI script.	4106271.cif