Crystallography Open Database

Information card for entry 1520553

1520552 << 1520553 >> 1520554

Preview

Coordinates	1520553.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H19 F4 N6 O2 P
Calculated formula	C35 H19 F4 N6 O2 P
SMILES	[P]123([n]4c5=C(c6n1c(cc6)c1n2c(C(=c2n3c(=C(c4cc5)c3ncccn3)cc2)c2c(F)cccc2F)cc1)c1c(F)cccc1F)([OH2])[OH2]
Title of publication	Porphyrins and Corroles with 2,6-Pyrimidyl Substituents.
Authors of publication	Saltsman, Irena; Goldberg, Israel; Gross, Zeev
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	13
Pages of publication	3214 - 3217
a	21.689 ± 0.004 Å
b	29.869 ± 0.005 Å
c	10.7143 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	6941 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0984
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1414
Weighted residual factors for all reflections included in the refinement	0.1542
Goodness-of-fit parameter for all reflections included in the refinement	0.974
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520553.cif
140254	2015-07-05	cif/ Updating files of 1520552, 1520553, 1520554 Original log message: Adding full bibliography for 1520552--1520554.cif.	1520553.cif
139307	2015-06-18	cif/ Adding structures of 1520552, 1520553, 1520554 via cif-deposit CGI script.	1520553.cif