Crystallography Open Database

Information card for entry 7121202

Preview

Coordinates	7121202.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H22 F6 Ir N5 O3
Calculated formula	C30 H24 F6 Ir N5 O3
SMILES	c1ccn2c3c(ccc(c3)C(F)(F)F)[Ir]34(c5c(cc(cc5)C(F)(F)F)n5ccc[n]35)([n]12)[N]1=C(c2c(cccc2)O4)OCC1.CO
Title of publication	Selective sensing of 2,4,6-trinitrophenol (TNP) in aqueous media with "aggregation-induced emission enhancement" (AIEE)-active iridium(iii) complexes.
Authors of publication	Che, Weilong; Li, Guangfu; Liu, Xingman; Shao, Kuizhan; Zhu, Dongxia; Su, Zhongmin; Bryce, Martin R.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	14
Pages of publication	1730 - 1733
a	13.872 ± 0.0016 Å
b	10.096 ± 0.0012 Å
c	22.338 ± 0.003 Å
α	90°
β	105.767 ± 0.002°
γ	90°
Cell volume	3010.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	0.939
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
228395 (current)	2019-11-17	cif/ Updating files of 7121199, 7121200, 7121201, 7121202, 7121203 Original log message: Adding full bibliography for 7121199--7121203.cif.	7121202.cif
205855	2018-01-30	cif/ Adding structures of 7121199, 7121200, 7121201, 7121202, 7121203 via cif-deposit CGI script.	7121202.cif