Crystallography Open Database

Information card for entry 7709165

Preview

Coordinates	7709165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H18 N6 O11 Zn
Calculated formula	C11 H18 N6 O11 Zn
SMILES	[Zn]1([OH2])([OH2])([OH2])([OH2])[n]2c(n3[n]1cc1ccncc31)cccc2.O.O=N(=O)[O-].O=N(=O)[O-]
Title of publication	Ligand isomerism fine-tunes structure and stability in zinc complexes of fused pyrazolopyridines
Authors of publication	Swarbrook, Amelia M.; Weekes, Rohan J.; Goodwin, Jack W.; Hawes, Chris S.
Journal of publication	Dalton Transactions
Year of publication	2022
a	6.9228 ± 0.0007 Å
b	15.0043 ± 0.0014 Å
c	17.534 ± 0.0015 Å
α	90°
β	98.558 ± 0.002°
γ	90°
Cell volume	1801 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0953
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1132
Weighted residual factors for all reflections included in the refinement	0.122
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
271593 (current)	2021-12-23	cif/ Adding structures of 7709157, 7709158, 7709159, 7709160, 7709161, 7709162, 7709163, 7709164, 7709165, 7709166, 7709167 via cif-deposit CGI script.	7709165.cif