Crystallography Open Database

Information card for entry 7116021

Preview

Coordinates	7116021.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(3,5-di-tBuPh)8TAPMgH2O
Chemical name	Octa-(3,5-di-tert-butylphenyl)-tetraazaporphyrin magnesium monohydrate
Formula	C128 H168 Mg N8 O
Calculated formula	C128 H168 Mg N8 O
Title of publication	Control of absorption properties of tetraazaporphyrin group 15 complexes by modification of their axial ligands
Authors of publication	Taniyuki Furuyama; Mitsuo Asai; Nagao Kobayashi
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15101
a	22.085 ± 0.009 Å
b	35.163 ± 0.014 Å
c	18.194 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	14129 ± 10 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.2129
Residual factor for significantly intense reflections	0.0967
Weighted residual factors for significantly intense reflections	0.2113
Weighted residual factors for all reflections included in the refinement	0.2546
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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
180274 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/60.	7116021.cif
128783	2014-12-16	cif/ Adding structures of 7116021 via cif-deposit CGI script.	7116021.cif