Crystallography Open Database

Information card for entry 4315574

Preview

Coordinates	4315574.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H119 B Fe3 N6 Na O12
Calculated formula	C99.02 H72 B Fe3 N6 Na O12
Title of publication	A Functional Model of Extradiol-Cleaving Catechol Dioxygenases: Mimicking the 2-His-1-Carboxylate Facial Triad
Authors of publication	Sayantan Paria; Partha Halder; Tapan Kanti Paine
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	4518 - 4523
a	17.4081 ± 0.0004 Å
b	17.4081 ± 0.0004 Å
c	27.0084 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	7088.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0794
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1748
Weighted residual factors for all reflections included in the refinement	0.1922
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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