Crystallography Open Database

Information card for entry 7229646

Preview

Coordinates	7229646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H48 Cd Cl4 N2
Calculated formula	C43 H48 Cd Cl4 N2
SMILES	c1(c(cc(cc1CC)Cc1cc(c(c(c1)CC)[NH2+]Cc1cccc2ccccc12)CC)CC)[NH2+]Cc1cccc2ccccc12.[Cd](Cl)(Cl)([Cl-])[Cl-]
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	16.92 ± 0.003 Å
b	16.352 ± 0.003 Å
c	16.032 ± 0.003 Å
α	90°
β	113.205 ± 0.002°
γ	90°
Cell volume	4076.8 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0536
Weighted residual factors for significantly intense reflections	0.1363
Weighted residual factors for all reflections included in the refinement	0.1457
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
229163 (current)	2019-11-17	cif/ Updating files of 7229643, 7229644, 7229645, 7229646, 7229647 Original log message: Adding full bibliography for 7229643--7229647.cif.	7229646.cif
203959	2017-12-05	cif/ Adding structures of 7229643, 7229644, 7229645, 7229646, 7229647 via cif-deposit CGI script.	7229646.cif