Crystallography Open Database

Information card for entry 2022399

2022398 << 2022399 >> 2022400

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Structure parameters

Chemical name	Tris[dimethyl 5-({1-[(pyridin-2-yl-κ<i>N</i>)carbamoyl-κ<i>O</i>]ethyl}carbamoyl)benzene-1,3-dicarboxylate]zinc(II) dinitrate acetonitrile trisolvate
Formula	C63 H66 N14 O24 Zn
Calculated formula	C63 H66 N14 O24 Zn
SMILES	[Zn]123([n]4ccccc4NC(=[O]1)[C@H](C)NC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC)([n]1ccccc1NC(=[O]2)[C@H](C)NC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC)[n]1ccccc1NC(=[O]3)[C@H](C)NC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC.N(=O)(=O)[O-].N(=O)(=O)[O-].N#CC.N#CC.N#CC
Title of publication	Induction of Λ-helicity in a zinc complex with an alanine-appended aminopyridine ligand
Authors of publication	Perić, Berislav; Kokan, Zoran; Kirin, Srećko I.
Journal of publication	Acta Crystallographica Section C
Year of publication	2021
Journal volume	77
Journal issue	8
a	10.5897 ± 0.0002 Å
b	22.8595 ± 0.0005 Å
c	14.3102 ± 0.0003 Å
α	90°
β	92.524 ± 0.002°
γ	90°
Cell volume	3460.78 ± 0.12 Å³
Cell temperature	136 ± 2 K
Ambient diffraction temperature	136 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1511
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.111
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
267370 (current)	2021-07-08	cif/ hkl/ Adding structures of 2022399 via cif-deposit CGI script.	2022399.cif 2022399.hkl