Crystallography Open Database

Information card for entry 4333861

Preview

Coordinates	4333861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H35 Cl6 Fe N6
Calculated formula	C39 H35 Cl6 Fe 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	18.6988 ± 0.0017 Å
b	9.4611 ± 0.0008 Å
c	22.402 ± 0.002 Å
α	90°
β	104.971 ± 0.002°
γ	90°
Cell volume	3828.6 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1184
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	4333861.cif
99669	2014-02-03	cif/ Adding structures of 4333861 via cif-deposit CGI script.	4333861.cif