Crystallography Open Database

Information card for entry 4330299

Preview

Coordinates	4330299.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H36 N8 O6
Calculated formula	C44 H36 N8 O6
SMILES	C1COc2c(OCCOCCOc3c(OCCO1)cc1c(c3)nc(c3ncccc3)c(n1)c1ncccc1)cc1c(c2)nc(c2ncccc2)c(n1)c1ncccc1
Title of publication	Ratiometric and Selective Fluorescent Sensor for Zn2+ as an "Off-On-Off" Switch and Logic Gate
Authors of publication	Ya-Ping Li; Hua-Rong Yang; Qiang Zhao; Wei-Chao Song; Jie Han; Xian-He Bu
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	9642 - 9648
a	10.491 ± 0.002 Å
b	14.109 ± 0.003 Å
c	12.903 ± 0.003 Å
α	90°
β	101.82 ± 0.03°
γ	90°
Cell volume	1869.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2011
Residual factor for significantly intense reflections	0.0932
Weighted residual factors for significantly intense reflections	0.1474
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
179405 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/02.	4330299.cif
79552	2013-04-05	cif/ Adding structures of 4330299 via cif-deposit CGI script.	4330299.cif