Crystallography Open Database

Information card for entry 4115452

Preview

Coordinates	4115452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H68 B Ca N O7
Calculated formula	C51 H67 B Ca N O7
SMILES	[Ca]123456(Oc7c(cc(cc7C(C)(C)C)C(C)(C)C)C[N]76CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC7)O.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Effects of Metal Ions on Physicochemical Properties and Redox Reactivity of Phenolates and Phenoxyl Radicals: Mechanistic Insight into Hydrogen Atom Abstraction by Phenoxyl Radical-Metal Complexes
Authors of publication	Shinobu Itoh; Hideyuki Kumei; Shigenori Nagatomo; Teizo Kitagawa; Shunichi Fukuzumi
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	2165 - 2175
a	16.7447 ± 0.0006 Å
b	18.4217 ± 0.0007 Å
c	17.3976 ± 0.0005 Å
α	90°
β	116.619 ± 0.001°
γ	90°
Cell volume	4797.7 ± 0.3 Å³
Cell temperature	296.2 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 significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.1706
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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