Crystallography Open Database

Information card for entry 1551609

Preview

Coordinates	1551609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H47 B N2 O7 Zn2
Calculated formula	C43 H47 B N2 O7 Zn2
SMILES	[Zn]1234[O]5[Zn]6([N](=Cc7c5c(cc(c7)C)C=[N]1CC[O]2C)CC[O]6C)([O]=C(O3)C)OC(=[O]4)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Crystal Structure of a Dinuclear Zinc(II) Complex with a Phenol-based Dinucleating Ligand
Authors of publication	ITO, Misaki; MITSUHASHI, Ryoji; MIKURIYA, Masahiro; SAKIYAMA, Hiroshi
Journal of publication	X-ray Structure Analysis Online
Year of publication	2016
Journal volume	32
Journal issue	0
Pages of publication	13
a	14.915 ± 0.0018 Å
b	10.2522 ± 0.0012 Å
c	26.964 ± 0.004 Å
α	90°
β	103.127 ± 0.003°
γ	90°
Cell volume	4015.4 ± 0.9 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
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	0.0608
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0631
Goodness-of-fit parameter for all reflections included in the refinement	0.801
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
216220 (current)	2019-06-20	cif/ Adding structures of 1551609 via cif-deposit CGI script.	1551609.cif