Crystallography Open Database

Information card for entry 4115455

Preview

Coordinates	4115455.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H78 B Ca N O9
Calculated formula	C53 H78 B Ca N O9
SMILES	[Ca]12345(Oc6c(cc(cc6C[N]65CC[O]1CC[O]2CC[O]3CC[O]4CC6)C(C)(C)C)C(C)(C)C)([OH]C)[OH]C.OC.OC.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	35.486 ± 0.002 Å
b	17.9443 ± 0.0009 Å
c	17.8958 ± 0.0008 Å
α	90°
β	104.803 ± 0.001°
γ	90°
Cell volume	11017.3 ± 1 Å³
Cell temperature	296.2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.1804
Goodness-of-fit parameter for all reflections included in the refinement	1.307
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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