Crystallography Open Database

Information card for entry 7702497

Preview

Coordinates	7702497.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Tetrachlorocatecholato-O,O')-(bis((2-pyridyl)methyl) ((2-quinolyl)methyl)amine)-iron(III) perchlorate ethanol solvate
Formula	C30 H26 Cl5 Fe N4 O7
Calculated formula	C30 H26 Cl5 Fe N4 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	9.553 ± 0.002 Å
b	17.66 ± 0.004 Å
c	20.095 ± 0.004 Å
α	90°
β	102.13 ± 0.03°
γ	90°
Cell volume	3314.5 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1254
Residual factor for significantly intense reflections	0.085
Weighted residual factors for significantly intense reflections	0.2119
Weighted residual factors for all reflections included in the refinement	0.2347
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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.	7702497.cif