Crystallography Open Database

Information card for entry 4080671

Preview

Coordinates	4080671.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H59 F10 Ir N3 O3 P3
Calculated formula	C66 H59 F10 Ir N3 O3 P3
SMILES	[Ir]123([P](c4cccc5Nc6cccc([P]1(c1ccccc1)c1ccccc1)c6Oc45)(c1ccccc1)c1ccccc1)([n]1ccccc1c1c(F)cc(F)cc21)[n]1ccccc1c1c(F)cc(F)cc31.[P](F)(F)(F)(F)(F)[F-].O(CC)CC.O(CC)CC
Title of publication	Enhanced Emission and Analyte Sensing by Cinchonine Iridium(III) Cyclometalated Complexes Bearing Bent Diphosphine Chelators
Authors of publication	Luo, Shao-Xiong; Wei, Lu; Zhang, Xin-Hai; Lim, Min Hwee; Lin, K. X. Vivian; Yeo, M. H. Valerie; Zhang, Wen-Hua; Liu, Zhi-Pan; Young, David J.; Hor, T. S. Andy
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	10
Pages of publication	2908
a	12.487 ± 0.002 Å
b	13.955 ± 0.003 Å
c	18.365 ± 0.003 Å
α	103.716 ± 0.004°
β	98.452 ± 0.004°
γ	104.397 ± 0.004°
Cell volume	2938.3 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
178695 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/06.	4080671.cif
87259	2013-07-14	cif/ Adding structures of 4080667, 4080668, 4080669, 4080670, 4080671 via cif-deposit CGI script.	4080671.cif