Crystallography Open Database

Information card for entry 7234263

Preview

Coordinates	7234263.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H39 Cl Ir N O P2
Calculated formula	C48 H39 Cl Ir N O P2
SMILES	[IrH]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2c(c3c1cc(cc3)C=O)cccc2
Title of publication	Highly sensitive explosive sensing by 'aggregation induced phosphorescence' active cyclometalated iridium(iii) complexes
Authors of publication	Parvej Alam; Gurpreet Kaur; Vishal Kachwal; Asish Gupta; Angshuman Roy Choudhury; Inamur Rahaman Laskar
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	5450 - 5456
a	13.3841 ± 0.0011 Å
b	13.5035 ± 0.0011 Å
c	23.4174 ± 0.0019 Å
α	90°
β	97.34 ± 0.004°
γ	90°
Cell volume	4197.6 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
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	0.0456
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
218959 (current)	2019-10-01	cif/ Adding structures of 7234263 via cif-deposit CGI script.	7234263.cif