Crystallography Open Database

Information card for entry 2240470

Preview

Coordinates	2240470.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	Bis(μ~2~-4-<i>tert</i>-butyl-2-formylphenolato)-1:2κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^;3:4κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^-bis(4-<i>tert</i>-butyl-2-formylphenolato)-2κ^2^<i>O</i>^1^,<i>O</i>^2^;4κ^2^<i>O</i>^1^,<i>O</i>^2^-di-μ~3~-methoxido-1:2:3κ^3^<i>O</i>;1:3:4κ^3^<i>O</i>-di-μ~2~-methoxido-1:4κ^2^<i>O</i>;2:3κ^2^<i>O</i>-tetracopper(II)
Formula	C48 H64 Cu4 O12
Calculated formula	C48 H64 Cu4 O12
SMILES	C1=[O][Cu]234[O](c5ccc(cc15)C(C)(C)C)[Cu]15(Oc6ccc(cc6C=[O]1)C(C)(C)C)[O]3(C)[Cu]13([O]4(C)[Cu]4([O]=Cc6c(O4)ccc(c6)C(C)(C)C)([O]2C)[O]1c1ccc(cc1C=[O]3)C(C)(C)C)[O]5C
Title of publication	Crystal structure of bis(μ~2~-4-<i>tert</i>-butyl-2-formylphenolato)-1:2κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^;3:4κ^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1^-bis(4-<i>tert</i>-butyl-2-formylphenolato)-2κ^2^<i>O</i>^1^,<i>O</i>^2^;4κ^2^<i>O</i>^1^,<i>O</i>^2^-di-μ~3~-methoxido-1:2:3κ^3^<i>O</i>;1:3:4κ^3^<i>O</i>-di-μ~2~-methoxido-1:4κ^2^<i>O</i>;2:3κ^2^<i>O</i>-tetracopper(II)
Authors of publication	Bugenhagen, Bernhard Eberhard Christian; Prosenc, Marc Heinrich
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	3
Pages of publication	324 - 326
a	9.6863 ± 0.0001 Å
b	20.846 ± 0.0002 Å
c	13.1387 ± 0.0001 Å
α	90°
β	109.29°
γ	90°
Cell volume	2504.03 ± 0.04 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
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	0.0359
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.066
Weighted residual factors for all reflections included in the refinement	0.0713
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2240470.cif
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2240470.cif
132574	2015-02-28	cif/ hkl/ Adding structures of 2240470 via cif-deposit CGI script.	2240470.cif