Crystallography Open Database

Information card for entry 4109489

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Structure parameters

Formula	C56 H40 B Cu F20 N4 O
Calculated formula	C56 H40 B Cu F20 N4 O
Title of publication	Aryl Hydroxylation from a Mononuclear Copper-Hydroperoxo Species
Authors of publication	Debabrata Maiti; Heather R. Lucas; Amy A. Narducci Sarjeant; Kenneth D. Karlin
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6998 - 6999
a	16.787 ± 0.003 Å
b	17.9931 ± 0.0011 Å
c	17.6323 ± 0.0013 Å
α	90°
β	100.026 ± 0.01°
γ	90°
Cell volume	5244.5 ± 1.1 Å³
Ambient diffraction temperature	110 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109489.cif
178840	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109489.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109489.cif
58263	2012-05-25	cif/ Adding structures of 4109489 via cif-deposit CGI script.	4109489.cif