Crystallography Open Database

Information card for entry 4338863

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Structure parameters

Formula	C49 H68 B2 Cu2 N12 O3
Calculated formula	C49 H68 B2 Cu2 N12 O3
Title of publication	Effects of the substituents in the TpxCu activation of dioxygen: an experimental study.
Authors of publication	Mairena, Miguel A.; Urbano, Juan; Carbajo, José; Maraver, J Joaquín; Alvarez, Eleuterio; Díaz-Requejo, M Mar; Pérez, Pedro J
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	18
Pages of publication	7428 - 7435
a	12.31 ± 0.004 Å
b	24.837 ± 0.007 Å
c	16.479 ± 0.005 Å
α	90°
β	103.257 ± 0.009°
γ	90°
Cell volume	4904 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0962
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.1933
Weighted residual factors for all reflections included in the refinement	0.2128
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4338863.cif
179491	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/88.	4338863.cif
116972	2014-06-14	cif/ Adding structures of 4338863 via cif-deposit CGI script.	4338863.cif