Crystallography Open Database

Information card for entry 7121201

Preview

Coordinates	7121201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H18 Cl4 Ir N5 O2
Calculated formula	C27 H18 Cl4 Ir N5 O2
SMILES	c1ccn2c3c(cc(cc3Cl)Cl)[Ir]34(c5c(c(cc(c5)Cl)Cl)n5ccc[n]35)([n]12)[N]1CCOC=1c1c(cccc1)O4
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	11.546 ± 0.016 Å
b	13.292 ± 0.019 Å
c	13.599 ± 0.019 Å
α	109.302 ± 0.003°
β	110.41 ± 0.002°
γ	103.766 ± 0.003°
Cell volume	1692 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1148
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.2119
Weighted residual factors for all reflections included in the refinement	0.2491
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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.	7121201.cif
205855	2018-01-30	cif/ Adding structures of 7121199, 7121200, 7121201, 7121202, 7121203 via cif-deposit CGI script.	7121201.cif