Crystallography Open Database

Information card for entry 7229647

Preview

Coordinates	7229647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H48 Cl2 N2 O2
Calculated formula	C45 H48 Cl2 N2 O2
SMILES	[Cl-].c1([NH2+]Cc2c3ccccc3ccc2)c(cc(cc1CC)Cc1cc(c([NH2+]Cc2c3ccccc3ccc2)c(c1)CC)CC)CC.[Cl-].CO.CO
Title of publication	Fluorescence-based detection of nitroaromatics using a luminescent second sphere adduct self-assembled by charge-assisted hydrogen bonds
Authors of publication	Duan, Wen-Long; Wang, Hao-Cheng; Martí-Rujas, Javier; Guo, Fang
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	3
Pages of publication	323
a	11.3233 ± 0.0012 Å
b	11.3295 ± 0.0011 Å
c	16.0792 ± 0.0016 Å
α	92.539 ± 0.003°
β	95.904 ± 0.003°
γ	96.359 ± 0.003°
Cell volume	2036 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1693
Residual factor for significantly intense reflections	0.1368
Weighted residual factors for significantly intense reflections	0.4093
Weighted residual factors for all reflections included in the refinement	0.4515
Goodness-of-fit parameter for all reflections included in the refinement	1.97
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229163 (current)	2019-11-17	cif/ Updating files of 7229643, 7229644, 7229645, 7229646, 7229647 Original log message: Adding full bibliography for 7229643--7229647.cif.	7229647.cif
203959	2017-12-05	cif/ Adding structures of 7229643, 7229644, 7229645, 7229646, 7229647 via cif-deposit CGI script.	7229647.cif