Crystallography Open Database

Information card for entry 4113022

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Coordinates	4113022.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	IJR-I-97
Chemical name	IJR-I-97
Formula	C57 H73 N2 O2
Calculated formula	C57 H73 N2 O2
Title of publication	One-Electron Oxidation of a Hydrogen-Bonded Phenol Occurs by Concerted Proton-Coupled Electron Transfer
Authors of publication	Ian J. Rhile; James M. Mayer
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12718 - 12719
a	11.491 ± 0.0003 Å
b	14.915 ± 0.0007 Å
c	15.127 ± 0.0008 Å
α	75.323 ± 0.0016°
β	79.813 ± 0.0014°
γ	74.796 ± 0.003°
Cell volume	2403.22 ± 0.18 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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 all reflections	0.1067
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1233
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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