Crystallography Open Database

Information card for entry 4129576

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Coordinates	4129576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H138 N10 O9.67
Calculated formula	C81 H138 N10 O9.6666
Title of publication	Anion-Receptor Mediated Oxidation of Carbon Monoxide to Carbonate by Peroxide Dianion.
Authors of publication	Nava, Matthew; Lopez, Nazario; Müller, Peter; Wu, Gang; Nocera, Daniel G.; Cummins, Christopher C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	46
Pages of publication	14562 - 14565
a	25.185 ± 0.003 Å
b	13.6537 ± 0.0015 Å
c	27.621 ± 0.003 Å
α	90°
β	117.102 ± 0.002°
γ	90°
Cell volume	8455.1 ± 1.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1495
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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