Crystallography Open Database

Information card for entry 7049245

Preview

Coordinates	7049245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H46 F6 Ir N6 P
Calculated formula	C54 H46 F6 Ir N6 P
Title of publication	Conjugated, rigidified bibenzimidazole ancillary ligands for enhanced photoluminescence quantum yields of orange/red-emitting iridium(iii) complexes.
Authors of publication	Henwood, Adam F.; Antón-García, Daniel; Morin, Mégane; Rota Martir, Diego; Cordes, David B.; Casey, Colin; Slawin, Alexandra M. Z.; Lebl, Tomas; Bühl, Michael; Zysman-Colman, Eli
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	26
Pages of publication	9639 - 9653
a	21.578 ± 0.003 Å
b	34.277 ± 0.005 Å
c	17.791 ± 0.003 Å
α	90°
β	108.335 ± 0.004°
γ	90°
Cell volume	12491 ± 3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
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	0.2015
Residual factor for significantly intense reflections	0.1169
Weighted residual factors for significantly intense reflections	0.2924
Weighted residual factors for all reflections included in the refinement	0.3398
Goodness-of-fit parameter for all reflections included in the refinement	1.098
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
224070 (current)	2019-11-07	cif/ Updating files of 7049242, 7049243, 7049244, 7049245, 7049246, 7049247 Original log message: Adding full bibliography for 7049242--7049247.cif.	7049245.cif
214034	2019-03-07	cif/ Adding structures of 7049242, 7049243, 7049244, 7049245, 7049246, 7049247 via cif-deposit CGI script.	7049245.cif