Crystallography Open Database

Information card for entry 1502131

Preview

Coordinates	1502131.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 Cl Ir N O
Calculated formula	C21 H23 Cl Ir N O
SMILES	[Ir]12345([n]6c(O)cccc6c6c5cccc6)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.[Cl-]
Title of publication	Dehydrogenative oxidation of primary and secondary alcohols catalyzed by a Cp*Ir complex having a functional C,N-chelate ligand.
Authors of publication	Fujita, Ken-ichi; Yoshida, Tetsuya; Imori, Yoichiro; Yamaguchi, Ryohei
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	9
Pages of publication	2278 - 2281
a	8.4451 ± 0.0003 Å
b	10.5706 ± 0.0004 Å
c	11.3837 ± 0.0006 Å
α	73.5179 ± 0.0016°
β	74.6237 ± 0.0014°
γ	73.8917 ± 0.001°
Cell volume	916.83 ± 0.07 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0235
Weighted residual factors for all reflections included in the refinement	0.0325
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1502131.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502131.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502131.cif
35449	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502131 via cif-deposit CGI script.	1502131.cif