Crystallography Open Database

Information card for entry 4305637

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Coordinates	4305637.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H45 Cl3 Cu2 N10 O14
Calculated formula	C40 H45 Cl3 Cu2 N10 O14
Title of publication	Copper-Hydroperoxo-Mediated N-Debenzylation Chemistry Mimicking Aspects of Copper Monooxygenases
Authors of publication	Debabrata Maiti; Amy A. Narducci Sarjeant; Kenneth D. Karlin
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	8736 - 8747
a	11.6097 ± 0.0001 Å
b	17.3932 ± 0.0002 Å
c	22.9927 ± 0.0003 Å
α	90°
β	95.998 ± 0.001°
γ	90°
Cell volume	4617.49 ± 0.09 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 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	0.0953
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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