Crystallography Open Database

Information card for entry 4107073

Preview

Coordinates	4107073.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	11012
Chemical name	(CupyN2ipr2)(CH3CN)
Formula	C52 H62 Cu N4 O2
Calculated formula	C40 H48 Cu N4 O2
Title of publication	Rapid C-H Bond Activation by a Monocopper(III)-Hydroxide Complex
Authors of publication	Patrick J. Donoghue; Jacqui Tehranchi; Christopher J. Cramer; Ritimukta Sarangi; Edward I. Solomon; William B. Tolman
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	17602 - 17605
a	14.646 ± 0.005 Å
b	15.53 ± 0.005 Å
c	38.561 ± 0.012 Å
α	90°
β	92.899 ± 0.005°
γ	90°
Cell volume	8760 ± 5 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.1083
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.2043
Weighted residual factors for all reflections included in the refinement	0.2174
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
178816 (current)	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 4/10/70.	4107073.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4107073.cif
54724	2012-04-29	cif/ Adding structures of 4107073 via cif-deposit CGI script.	4107073.cif