Crystallography Open Database

Information card for entry 7702496

Preview

Coordinates	7702496.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Tetrachlorocatecholato-O,O')-(bis((2-pyridyl)methyl) ((1-methylimidazol-2-yl)methyl)amine)-iron(III) perchlorate
Formula	C23 H19 Cl5 Fe N5 O6
Calculated formula	C23 H19 Cl5 Fe N5 O6
Title of publication	The systematic influence of tripodal ligands on the catechol cleaving activity of iron(III) containing model compounds for catechol 1,2-dioxygenases †
Authors of publication	Pascaly, Matthias; Duda, Mark; Schweppe, Florian; Zurlinden, Kristin; Müller, Felizitas K.; Krebs, Bernt
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2001
Journal issue	6
Pages of publication	828
a	9.12 ± 0.002 Å
b	35.402 ± 0.007 Å
c	8.666 ± 0.002 Å
α	90°
β	92.93 ± 0.03°
γ	90°
Cell volume	2794.3 ± 1 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
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	0.0868
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1471
Goodness-of-fit parameter for all reflections included in the refinement	1.09
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243882 (current)	2019-11-28	cif/ Adding structures of 7702495, 7702496, 7702497, 7702498 via cif-deposit CGI script.	7702496.cif