Crystallography Open Database

Information card for entry 4086291

Preview

Coordinates	4086291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H34 Cl F4 Ir N4
Calculated formula	C43 H34 Cl F4 Ir N4
SMILES	[Ir]12(Cl)([NH2]CCNC(c3ccccc3)(c3ccccc3)c3ccccc3)(c3cc(F)cc(F)c3c3[n]1cccc3)c1cc(F)cc(F)c1c1[n]2cccc1
Title of publication	Highly Selective Detection of H+and OH‒with a Single-Emissive Iridium(III) Complex: A Mild Approach to Conversion of Non-AIEE to AIEE Complex
Authors of publication	Alam, Parvej; Kaur, Gurpreet; Sarmah, Amrit; Roy, Ram Kinkar; Choudhury, Angshuman Roy; Laskar, Inamur Rahaman
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	18
Pages of publication	4480
a	11.2477 ± 0.0014 Å
b	11.5288 ± 0.0018 Å
c	16.682 ± 0.002 Å
α	103.532 ± 0.007°
β	93.738 ± 0.007°
γ	94.584 ± 0.006°
Cell volume	2088.5 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0744
Residual factor for significantly intense reflections	0.0685
Weighted residual factors for significantly intense reflections	0.1857
Weighted residual factors for all reflections included in the refinement	0.1958
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
160440 (current)	2015-10-06	cif/ Adding structures of 4086291 via cif-deposit CGI script.	4086291.cif