Crystallography Open Database

Information card for entry 7711619

Preview

Coordinates	7711619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H27 N3 Ni O4
Calculated formula	C29 H27 N3 Ni O4
SMILES	[Ni]1234([O]=C(O3)C)OC(=O)c3c(C[N]4(Cc4ccccc4)Cc4[n]1c(c1[n]2c(ccc1)C)ccc4)cccc3
Title of publication	The effects of metal cofactors on the reactivity of quercetin 2,4-dioxygenase: synthetic model studies with M(II)-complexes (M = Mn, Co, Ni, Cu, Zn) and assessment of the regulatory factors in catalytic efficacy.
Authors of publication	Podder, Nirmalya; Mandal, Sukanta
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2022
a	10.867 ± 0.002 Å
b	14.873 ± 0.003 Å
c	15.935 ± 0.003 Å
α	90°
β	96.014 ± 0.006°
γ	90°
Cell volume	2561.3 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1558
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1645
Weighted residual factors for all reflections included in the refinement	0.2085
Goodness-of-fit parameter for all reflections included in the refinement	0.953
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
278887 (current)	2022-11-01	cif/ Adding structures of 7711617, 7711618, 7711619, 7711620, 7711621 via cif-deposit CGI script.	7711619.cif