Crystallography Open Database

Information card for entry 4330490

Preview

Coordinates	4330490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C103 H93 Br2 Fe6 N12
Calculated formula	C103 H93 Br2 Fe6 N12
Title of publication	Site-Isolated Redox Reactivity in a Trinuclear Iron Complex
Authors of publication	Emily V. Eames; Theodore A. Betley
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10274 - 10278
a	20.5157 ± 0.0019 Å
b	16.5388 ± 0.0015 Å
c	26.062 ± 0.002 Å
α	90°
β	99.657 ± 0.002°
γ	90°
Cell volume	8717.7 ± 1.3 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	0.0641
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0919
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179407 (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 4/33/04.	4330490.cif
79760	2013-04-05	cif/ Adding structures of 4330490 via cif-deposit CGI script.	4330490.cif