Crystallography Open Database

Information card for entry 7039692

Preview

Coordinates	7039692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H36 Ir N3 O4
Calculated formula	C42 H36 Ir N3 O4
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	11.2366 ± 0.0004 Å
b	12.7646 ± 0.0006 Å
c	13.7741 ± 0.0006 Å
α	102.782 ± 0.004°
β	108.667 ± 0.004°
γ	107.287 ± 0.004°
Cell volume	1674.3 ± 0.16 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	0.0746
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1132
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7039692.cif
184000	2016-06-28	cif/ Adding structures of 7039689, 7039690, 7039691, 7039692, 7039693, 7039694 via cif-deposit CGI script.	7039692.cif