Crystallography Open Database

Information card for entry 1558146

Preview

Coordinates	1558146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 N2 O3
Calculated formula	C23 H18 N2 O3
SMILES	O(c1c(c(ccc1)C#N)C#N)c1c(cc(cc1COCC#C)C)COCC#C
Title of publication	Dually directional glycosylated phthalocyanines as extracellular red-emitting fluorescent probes.
Authors of publication	Husain, Ali; Ganesan, Asaithampi; Machacek, Miloslav; Cerveny, Lukas; Kubat, Pavel; Ghazal, Basma; Zimcik, Petr; Makhseed, Saad
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	28
Pages of publication	9605 - 9617
a	10.4756 ± 0.0007 Å
b	11.1851 ± 0.0008 Å
c	11.4936 ± 0.0008 Å
α	101.408 ± 0.007°
β	107.744 ± 0.008°
γ	117.153 ± 0.009°
Cell volume	1047.2 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for all reflections included in the refinement	0.1759
Goodness-of-fit parameter for all reflections included in the refinement	1.136
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
254968 (current)	2020-08-06	cif/ Updating files of 1558144, 1558145, 1558146 Original log message: Adding full bibliography for 1558144--1558146.cif.	1558146.cif
252454	2020-05-29	cif/ Adding structures of 1558144, 1558145, 1558146 via cif-deposit CGI script.	1558146.cif