Crystallography Open Database

Information card for entry 1558144

Preview

Coordinates	1558144.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DrSaad_PhMono_15_04_17
Formula	C23 H17 Cl N2 O3
Calculated formula	C23 H17 Cl N2 O3
SMILES	Clc1c(Oc2c(COCC#C)cc(cc2COCC#C)C)cc(c(C#N)c1)C#N
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	14.9291 ± 0.0005 Å
b	10.5173 ± 0.0003 Å
c	14.418 ± 0.0004 Å
α	90°
β	111.081 ± 0.001°
γ	90°
Cell volume	2112.31 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0562
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.16
Goodness-of-fit parameter for all reflections included in the refinement	0.857
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1558144.cif
252454	2020-05-29	cif/ Adding structures of 1558144, 1558145, 1558146 via cif-deposit CGI script.	1558144.cif