Crystallography Open Database

Information card for entry 4309780

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Structure parameters

Formula	C43 H38 B2 Cu2 F8 N16 O3
Calculated formula	C43 H38 B2 Cu2 F8 N16 O3
SMILES	[Cu]123[O]([Cu]([O]1C)([n]1c(c4nn(c5ncnc(n6nc(c7[n]2cccc7)cc6)c5)cc4)cccc1)[n]1c(c2nn(c4ncnc(n5nc(c6[n]3cccc6)cc5)c4)cc2)cccc1)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].OC
Title of publication	Trans-Fused Macrobicycle "Betweenanene" around a Planar Cu2(μ-CH3O)2 Core Showing Remarkable Antiferromagnetic Interaction
Authors of publication	Takayuki Ishida; Kenji Yanagi; Takashi Nogami
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	7307 - 7309
a	10.342 ± 0.008 Å
b	15.17 ± 0.01 Å
c	15.71 ± 0.01 Å
α	75.06 ± 0.06°
β	78.1 ± 0.07°
γ	77.56 ± 0.07°
Cell volume	2296 ± 3 Å³
Cell temperature	90 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.621
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4309780.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4309780.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309780.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309780.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309780.cif