Crystallography Open Database

Information card for entry 1556372

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Coordinates	1556372.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetrakis(μ-2-methylbenzoato)bis[(2-methylbenzoic acid)copper(II)]
Formula	C48 H44 Cu2 O12
Calculated formula	C48 H44 Cu2 O12
SMILES	C1(c2c(cccc2)C)=[O][Cu]234(OC(c5c(cccc5)C)=[O][Cu]2(O1)([O]=C(c1c(cccc1)C)O3)(OC(c1c(cccc1)C)=[O]4)[O]=C(c1c(cccc1)C)O)[O]=C(O)c1c(cccc1)C
Title of publication	Thermo-analytical determination of intermediates in the copper catalysed rearrangement of o-toluic acid to meta-cresol
Authors of publication	Sunil, Abraham C.; Langner, Ernst H. G.; Marais, Charlene; Bezuidenhoudt, Barend C. B.
Journal of publication	Catalysis Science & Technology
Year of publication	2013
Journal volume	3
Journal issue	9
Pages of publication	2227
a	10.53 ± 0.003 Å
b	10.579 ± 0.003 Å
c	10.773 ± 0.004 Å
α	109.248 ± 0.002°
β	93.156 ± 0.002°
γ	106.287 ± 0.002°
Cell volume	1073 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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 significantly intense reflections	0.0258
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
244407 (current)	2019-11-28	cif/ Adding structures of 1556372 via cif-deposit CGI script.	1556372.cif