Crystallography Open Database

Information card for entry 7702498

Preview

Coordinates	7702498.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Tetrachlorocatecholato-O,O')-(((2-benzimidazol-2-yl)methyl)bis ((2-pyridyl)methyl)amine)-iron(III) perchlorate acetone solvate
Formula	C29 H25 Cl5 Fe N5 O7
Calculated formula	C29 H25 Cl5 Fe N5 O7
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	8.512 ± 0.002 Å
b	9.754 ± 0.002 Å
c	19.977 ± 0.004 Å
α	88.17 ± 0.03°
β	82.94 ± 0.03°
γ	88.38 ± 0.03°
Cell volume	1644.7 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0536
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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.	7702498.cif