Crystallography Open Database

Information card for entry 7039693

Preview

Coordinates	7039693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H43 Ir N2 O2
Calculated formula	C45 H43 Ir N2 O2
SMILES	[Ir]123(OC(=CC(=[O]1)C)C)([n]1ccc(cc1c1c2cccc1)c1c(cc(cc1C)C)C)[n]1ccc(cc1c1c3cccc1)c1c(cc(cc1C)C)C
Title of publication	The use of organolithium reagents for the synthesis of 4-aryl-2-phenylpyridines and their corresponding iridium(iii) complexes.
Authors of publication	Davidson, Ross; Hsu, Yu-Ting; Batchelor, Thomas; Yufit, Dmitry; Beeby, Andrew
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	28
Pages of publication	11496 - 11507
a	12.5811 ± 0.0008 Å
b	13.1174 ± 0.0008 Å
c	13.6793 ± 0.0009 Å
α	112.105 ± 0.002°
β	116.526 ± 0.001°
γ	90.323 ± 0.002°
Cell volume	1829.9 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1146
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
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
185493 (current)	2016-08-07	cif/ Updating files of 7039689, 7039690, 7039691, 7039692, 7039693, 7039694 Original log message: Adding full bibliography for 7039689--7039694.cif.	7039693.cif
184000	2016-06-28	cif/ Adding structures of 7039689, 7039690, 7039691, 7039692, 7039693, 7039694 via cif-deposit CGI script.	7039693.cif