Crystallography Open Database

Information card for entry 4336158

Preview

Coordinates	4336158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 Co N3 O6
Calculated formula	C36 H30 Co N3 O6
SMILES	[Co]1234(OC(=O)c5c(C[N]2(Cc2[n]3cccc2)Cc2[n]4cccc2)cccc5)OC2=C(Oc3ccccc3C2=[O]1)c1ccccc1.OC
Title of publication	Flavonolate Complexes of MII (M = Mn, Fe, Co, Ni, Cu, and Zn). Structural and Functional Models for the ES (Enzyme-Substrate) Complex of Quercetin 2,3-Dioxygenase
Authors of publication	Ying-Ji Sun; Qian-Qian Huang; Tetsuro Tano; Shinobu Itoh
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	10936 - 10948
a	9.69 ± 0.003 Å
b	21.045 ± 0.007 Å
c	30.112 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	6141 ± 4 Å³
Cell temperature	163.1 K
Ambient diffraction temperature	163 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for all reflections included in the refinement	0.0368
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4336158.html