Crystallography Open Database

Information card for entry 4344700

Preview

Coordinates	4344700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H78 Cu2 F6 N6 O8 S2
Calculated formula	C38 H78 Cu2 F6 N6 O8 S2
SMILES	C1[N]2(CC[N]3(C(C)(C)C)[Cu]42([O]2[O]4[Cu]452[N]2(CC[N]4(CC[N]5(CC2)C(C)(C)C)C(C)(C)C)C(C)(C)C)[N](C1)(CC3)C(C)(C)C)C(C)(C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-]
Title of publication	Synthesis and Catalytic Reactivity of a Dicopper(II) μ-η(2):η(2)-Peroxo Species Supported by 1,4,7-Tri-tert-butyl-1,4,7-triazacyclononane.
Authors of publication	Karahalis, Gregory J.; Thangavel, Arumugam; Chica, Bryant; Bacsa, John; Dyer, R. Brian; Scarborough, Christopher C.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	3
Pages of publication	1102 - 1107
a	10.9185 ± 0.0016 Å
b	10.9583 ± 0.0016 Å
c	12.4586 ± 0.0018 Å
α	70.464 ± 0.002°
β	65.2057 ± 0.0019°
γ	60.4756 ± 0.0019°
Cell volume	1162 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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 all reflections	0.0746
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	4344699
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	4344700.cif
175576	2016-02-04	cif/ Adding structures of 4344698, 4344699, 4344700 via cif-deposit CGI script.	4344700.cif