Crystallography Open Database

Information card for entry 7218345

Preview

Coordinates	7218345.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,10,15,20-tetra(4-hydroxyphenyl)porphyrinatonickel(II) nitrobenzene hexasolvate
Formula	C80 H58 N10 Ni O16
Calculated formula	C80 H58 N10 Ni O16
Title of publication	Isomorphous free-base, Ni(ii)- and Cu(ii)-5,10,15,20-tetra(4-hydroxyphenyl)porphyrin nitrobenzene hexasolvates with tetragonal 3D hydrogen-bonded network structures
Authors of publication	Seidel, Rüdiger W.; Goddard, Richard; Oppel, Iris M.
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	45
Pages of publication	10505
a	27.3385 ± 0.0007 Å
b	27.3385 ± 0.0007 Å
c	18.3255 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	13696.4 ± 0.8 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	5
Space group number	103
Hermann-Mauguin space group symbol	P 4 c c
Hall space group symbol	P 4 -2c
Residual factor for all reflections	0.1655
Residual factor for significantly intense reflections	0.0781
Weighted residual factors for significantly intense reflections	0.1737
Weighted residual factors for all reflections included in the refinement	0.218
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
180514 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/83.	7218345.cif
126345	2014-11-06	cif/ Updating files of 7218344, 7218345, 7218346 Original log message: Adding full bibliography for 7218344--7218346.cif.	7218345.cif
124946	2014-10-07	cif/ Adding structures of 7218344, 7218345, 7218346 via cif-deposit CGI script.	7218345.cif