Crystallography Open Database

Information card for entry 4512106

Preview

Coordinates	4512106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H43 Cl Ir N2 O2 P
Calculated formula	C38 H43 Cl Ir N2 O2 P
SMILES	c1cccc2c1[Ir]1(c3c(c4[n]1c1c(cccc1)o4)cccc3)(Cl)([n]1c2oc2ccccc12)[P](CCCC)(CCCC)CCCC
Title of publication	Synthesis, Structures of Benzoxazolyl Iridium(III) Complexes, and Applications on C‒C and C‒N Bond Formation Reactions under Solvent-Free Conditions: Catalytic Activity Enhanced by Noncoordinating Anion without Silver Effect
Authors of publication	Wang, Dawei; Zhao, Keyan; Xu, Chongying; Miao, Hongyan; Ding, Yuqiang
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	11
Pages of publication	3910
a	9.2237 ± 0.001 Å
b	23.848 ± 0.003 Å
c	16.3363 ± 0.0017 Å
α	90°
β	103.348 ± 0.002°
γ	90°
Cell volume	3496.4 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.0834
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179668 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/21.	4512106.cif
126816	2014-11-11	cif/ Updating files of 4512105, 4512106 Original log message: Adding full bibliography for 4512105--4512106.cif.	4512106.cif
125086	2014-10-08	cif/ Adding structures of 4512105, 4512106 via cif-deposit CGI script.	4512106.cif