Crystallography Open Database

Information card for entry 1548250

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Coordinates	1548250.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50.75 H48.5 Cl0.75 N
Calculated formula	C50.75 H48.5 Cl0.75 N
Title of publication	Nitrogen-embedded buckybowl and its assembly with C60
Authors of publication	Hiroki Yokoi; Yuya Hiraoka; Satoru Hiroto; Daisuke Sakamaki; Shu Seki; Hiroshi Shinokubo
Journal of publication	Nature Communications
Year of publication	2015
Journal volume	6
Pages of publication	8215
a	13.17 ± 0.005 Å
b	34.623 ± 0.014 Å
c	36.534 ± 0.014 Å
α	90°
β	90°
γ	90°
Cell volume	16659 ± 11 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1835
Residual factor for significantly intense reflections	0.0917
Weighted residual factors for significantly intense reflections	0.2105
Weighted residual factors for all reflections included in the refinement	0.2952
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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