Crystallography Open Database

Information card for entry 4333860

Preview

Coordinates	4333860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H33 Cl4 Mn N6
Calculated formula	C39 H33 Cl4 Mn N6
Title of publication	Indolenine meso-Substituted Dibenzotetraaza[14]annulene and Its Coordination Chemistry toward the Transition Metal Ions MnIII, FeIII, CoII, NiII, CuII, and PdII
Authors of publication	Hamid Khaledi; Marilyn M. Olmstead; Hapipah Mohd Ali; Noel F. Thomas
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1926 - 1941
a	8.1123 ± 0.0011 Å
b	13.5986 ± 0.0019 Å
c	34.59 ± 0.005 Å
α	90°
β	103.564 ± 0.003°
γ	90°
Cell volume	3709.4 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.104
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1457
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
179441 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/38.	4333860.cif
99668	2014-02-03	cif/ Adding structures of 4333860 via cif-deposit CGI script.	4333860.cif