Crystallography Open Database

Information card for entry 4305496

Preview

Coordinates	4305496.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H30 Br Mn N4
Calculated formula	C45 H30 Br Mn N4
Title of publication	Magnetic Susceptibility and Ground-State Zero-Field Splitting in High-Spin Mononuclear Manganese(III) of Inverted N-Methylated Porphyrin Complexes: Mn(2-NCH3NCTPP)Br#
Authors of publication	Sheng-Wei Hung; Fuh-An Yang; Jyh-Horung Chen; Shin-Shin Wang; Jo-Yu Tung
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	7202 - 7206
a	10.1225 ± 0.0018 Å
b	16.506 ± 0.003 Å
c	21.104 ± 0.004 Å
α	90°
β	90.989 ± 0.003°
γ	90°
Cell volume	3525.6 ± 1.1 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1065
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.2153
Weighted residual factors for all reflections included in the refinement	0.239
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179092 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/54.	4305496.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305496.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305496.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305496.cif