Crystallography Open Database

Information card for entry 2017661

2017660 << 2017661 >> 2017662

Preview

Coordinates	2017661.cif
Structure factors	2017661.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Common name	dmh097
Chemical name	tetrakis(μ~2~-3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)-1:2κ^3^<i>O</i>^1^,<i>O</i>^7^:<i>O</i>^7^;1:2κ^3^<i>O</i>^1^:<i>O</i>^1^,<i>O</i>^7^;2:3κ^3^<i>O</i>^1^,<i>O</i>^7^:<i>O</i>^1^;2:3κ^3^<i>O</i>^7^:<i>O</i>^1^,<i>O</i>^7^-bis(3-isopropyl-7-oxocyclohepta-1,3,5-trienolato)-1κ^2^<i>O</i>^1^,<i>O</i>^7^;3κ^2^<i>O</i>^1^,<i>O</i>^7^-tricopper(II)–bis(μ-3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato)-κ^3^<i>O</i>^1^,<i>O</i>^7^:<i>O</i>^7^;κ^3^<i>O</i>^7^:<i>O</i>^1^,<i>O</i>^7^-bis[(3-isopropyl-7-oxocyclohepta-1,3,5-trien-1-olato-κ^2^<i>O</i>,<i>O</i>')copper(II)] (1/1)
Formula	C100 H110 Cu5 O20
Calculated formula	C100 H110 Cu5 O20
SMILES	C12C(C=CC=C(C=1)C(C)C)=[O][Cu]1(O2)[O]=C2C(=CC=CC(=C2)C(C)C)O1
Title of publication	Bis(hinokitiolato)copper(II): modification (III)
Authors of publication	Ho, Douglas M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2010
Journal volume	66
Journal issue	6
Pages of publication	m145 - m148
a	9.6263 ± 0.0002 Å
b	12.8911 ± 0.0004 Å
c	19.4499 ± 0.0006 Å
α	72.847 ± 0.002°
β	79.812 ± 0.002°
γ	88.897 ± 0.002°
Cell volume	2268.5 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1121
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.149
Goodness-of-fit parameter for all reflections included in the refinement	1.011
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301798 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/01 Each referenced PubChem compound corresponds to the full crystal structure.	2017661.cif 2017661.hkl
180845	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/76.	2017661.cif 2017661.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017661.cif 2017661.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2017661.cif 2017661.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2017661.cif 2017661.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017661.cif 2017661.hkl
1452	2010-10-08	hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt.	2017661.cif 2017661.hkl
1284	2010-08-08	cif/2/ Adding the processed IUCr 2010 June and July CIFs.	2017661.cif