Crystallography Open Database

Information card for entry 1549867

Preview

Coordinates	1549867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H36 N2 O6
Calculated formula	C35 H36 N2 O6
SMILES	O=C(c1ccc(/N=C/c2c(O)cc(OCCCC)cc2)cc1)Oc1cc(/N=C/c2c(O)cc(OCCCC)cc2)ccc1
Title of publication	Origin of green photoluminescence in four-ring bent-core molecules with ESIPT, selective sensing of zinc ions by turn-on emission and their liquid crystal properties.
Authors of publication	Gude, Venkatesh; Rout, Duttanjali; Panigrahi, Mruganka Kumar; Biradha, Kumar
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2018
Journal volume	17
Journal issue	10
Pages of publication	1386 - 1395
a	6.5854 ± 0.0011 Å
b	61.276 ± 0.008 Å
c	7.3258 ± 0.0011 Å
α	90°
β	90.629 ± 0.011°
γ	90°
Cell volume	2956 ± 0.8 Å³
Cell temperature	162 ± 2 K
Ambient diffraction temperature	162 ± 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	0.2373
Residual factor for significantly intense reflections	0.0885
Weighted residual factors for significantly intense reflections	0.1757
Weighted residual factors for all reflections included in the refinement	0.2178
Goodness-of-fit parameter for all reflections included in the refinement	0.835
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
230885 (current)	2019-11-17	cif/ Updating files of 1549866, 1549867 Original log message: Adding full bibliography for 1549866--1549867.cif.	1549867.cif
210286	2018-09-01	cif/ Adding structures of 1549866, 1549867 via cif-deposit CGI script.	1549867.cif