Crystallography Open Database

Information card for entry 1548251

Preview

Coordinates	1548251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112.5 H47 Cl N O0
Calculated formula	C112.5 H47 Cl 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	13.462 ± 0.014 Å
b	14.743 ± 0.015 Å
c	18.096 ± 0.019 Å
α	98.297 ± 0.017°
β	101.322 ± 0.014°
γ	97.33 ± 0.02°
Cell volume	3439 ± 6 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2881
Residual factor for significantly intense reflections	0.1987
Weighted residual factors for significantly intense reflections	0.4846
Weighted residual factors for all reflections included in the refinement	0.5325
Goodness-of-fit parameter for all reflections included in the refinement	1.299
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1548251.html