Crystallography Open Database

Information card for entry 1520554

1520553 << 1520554 >> 1520555

Preview

Coordinates	1520554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H33 Co F4 N8
Calculated formula	C51 H33 Co F4 N8
SMILES	[Co]123(n4c5=C(c6[n]1c(cc6)=C(c1c(F)cccc1F)c1n2c(c2n3c(cc2)C(c2c(F)cccc2F)=c4cc5)cc1)c1ncccn1)([n]1ccccc1)[n]1ccccc1.c1ccccc1
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	12.3996 ± 0.0011 Å
b	15.4999 ± 0.0013 Å
c	21.5037 ± 0.0019 Å
α	90°
β	97.248 ± 0.004°
γ	90°
Cell volume	4099.8 ± 0.6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0442
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0783
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	1520554.cif
140254	2015-07-05	cif/ Updating files of 1520552, 1520553, 1520554 Original log message: Adding full bibliography for 1520552--1520554.cif.	1520554.cif
139307	2015-06-18	cif/ Adding structures of 1520552, 1520553, 1520554 via cif-deposit CGI script.	1520554.cif