Crystallography Open Database

Information card for entry 4333859

Preview

Coordinates	4333859.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38.6 H35.2 Br Mn N6 O
Calculated formula	C38.599 H35.198 Br Mn N6 O
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	31.488 ± 0.006 Å
b	10.5599 ± 0.0018 Å
c	9.584 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	3186.8 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0574
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0727
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4333859.cif
99667	2014-02-03	cif/ Adding structures of 4333859 via cif-deposit CGI script.	4333859.cif