Crystallography Open Database

Information card for entry 7219291

7219290 << 7219291 >> 7219292

Preview

Coordinates	7219291.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H30 N4
Calculated formula	C42 H30 N4
SMILES	N#CC(=Cc1ccc(C2=C(C(c3c2cccc3)(C)C)C2=C(c3ccccc3C2(C)C)c2ccc(cc2)C=C(C#N)C#N)cc1)C#N
Title of publication	Highly sensitive detection of low-level water contents in organic solvents and cyanide in aqueous media using novel solvatochromic AIEE fluorophores
Authors of publication	chen, wei; Zhang, Zhiyun; Li, Xin; Agren, Hans; Su, Jian-Hua
Journal of publication	RSC Adv.
Year of publication	2015
a	17.624 ± 0.004 Å
b	13.658 ± 0.003 Å
c	14.035 ± 0.003 Å
α	90°
β	108.504 ± 0.004°
γ	90°
Cell volume	3203.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0799
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1528
Weighted residual factors for all reflections included in the refinement	0.167
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
180523 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/92.	7219291.cif
129607	2015-01-14	cif/ Adding structures of 7219291 via cif-deposit CGI script.	7219291.cif