Crystallography Open Database

Information card for entry 1551641

Preview

Coordinates	1551641.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(acetone-κO)-1,4,8,11-tetraazacyclotetradecane Copper(II) Ditetraphenylborate Acetone Disolvate
Formula	C70 H88 B2 Cu N4 O4
Calculated formula	C70 H88 B2 Cu N4 O4
SMILES	[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C1[NH]2CC[NH]3CCC[NH]4[Cu]23[NH](CC1)CC4.O=C(C)C.O=C(C)C.CC(=O)C.CC(=O)C
Title of publication	Crystal Structure of Bis(acetone-<i>κ</i><i>O</i>)-1,4,8,11-tetraazacyclotetradecane Copper(II) Ditetraphenylborate Acetone Disolvate
Authors of publication	MATSUI, Chihiro; OKAWARA, Toru; NAGAMURA, Toshihiko; TAKEHARA, Kenji
Journal of publication	X-ray Structure Analysis Online
Year of publication	2015
Journal volume	31
Journal issue	0
Pages of publication	53
a	12.2123 ± 0.0015 Å
b	12.5684 ± 0.0016 Å
c	12.9841 ± 0.0016 Å
α	100.526 ± 0.002°
β	107.424 ± 0.0019°
γ	116.156 ± 0.0019°
Cell volume	1587.4 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0471
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0999
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
216252 (current)	2019-06-20	cif/ Adding structures of 1551641 via cif-deposit CGI script.	1551641.cif