Crystallography Open Database

Information card for entry 4028561

Preview

Coordinates	4028561.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H39 Cl Ir N P2
Calculated formula	C49 H39 Cl Ir N P2
SMILES	[IrH]1(c2c3c4[n]1cccc4ccc3ccc2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl
Title of publication	One-Pot Synthesis of Ferrocenyl Ketones Containing Biaryls and 6-Aryl-2-ferrocenylquinolines via Ir/Pd-Cocatalyzed α-Alkylation/Suzuki Reaction
Authors of publication	Chen Xu; Xin-Qi Hao; Zhi-Qiang Xiao; Zhi-Qiang Wang; Xiao-Er Yuan; Wei-Jun Fu; Bao-Ming Ji; Mao-Ping Song
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	8730 - 8738
a	10.32 ± 0.013 Å
b	12.289 ± 0.015 Å
c	16.52 ± 0.02 Å
α	100.239 ± 0.015°
β	95.243 ± 0.015°
γ	94.028 ± 0.016°
Cell volume	2045 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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 all reflections	0.0788
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1181
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
178464 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/85.	4028561.cif
94759	2014-01-27	cif/ Adding structures of 4028561 via cif-deposit CGI script.	4028561.cif