Crystallography Open Database

Information card for entry 7029193

Preview

Coordinates	7029193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H58 N6 Zn
Calculated formula	C46 H58 N6 Zn
Title of publication	Palladium-catalyzed amination of meso-(bromophenyl)porphyrins with diamines and azamacrocycles.
Authors of publication	Mikhalitsyna, E. A.; Tyurin, V. S.; Khrustalev, V. N.; Lonin, I. S.; Beletskaya, I. P.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	9
Pages of publication	3563 - 3575
a	12.8648 ± 0.0006 Å
b	16.2634 ± 0.0008 Å
c	23.2452 ± 0.0012 Å
α	90°
β	102.308 ± 0.001°
γ	90°
Cell volume	4751.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1196
Residual factor for significantly intense reflections	0.0842
Weighted residual factors for significantly intense reflections	0.1914
Weighted residual factors for all reflections included in the refinement	0.208
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179997 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/91.	7029193.cif
105536	2014-03-12	cif/ Adding structures of 7029193 via cif-deposit CGI script.	7029193.cif