Crystallography Open Database

Information card for entry 1551605

Preview

Coordinates	1551605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H82 B2 N6 O6 Zn
Calculated formula	C66 H82 B2 N6 O6 Zn
SMILES	[Zn]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Crystal Structure of a Trigonally Compressed Hexakis-DMF Zinc(II) Complex
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	21
a	30.231 ± 0.005 Å
b	9.2503 ± 0.0014 Å
c	22.083 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6175.4 ± 1.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	0.634
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
216216 (current)	2019-06-20	cif/ Adding structures of 1551605 via cif-deposit CGI script.	1551605.cif