Crystallography Open Database

Information card for entry 4122899

Preview

Coordinates	4122899.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H77 O3
Calculated formula	C96 H77 O3
Title of publication	All-Benzene Carbon Nanocages: Size-Selective Synthesis, Photophysical Properties, and Crystal Structure.
Authors of publication	Matsui, Katsuma; Segawa, Yasutomo; Itami, Kenichiro
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141107064945005
a	15.657 ± 0.009 Å
b	20.034 ± 0.011 Å
c	26.302 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	8250 ± 8 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2632
Residual factor for significantly intense reflections	0.1884
Weighted residual factors for significantly intense reflections	0.3944
Weighted residual factors for all reflections included in the refinement	0.447
Goodness-of-fit parameter for all reflections included in the refinement	1.253
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122899.cif
126666	2014-11-08	cif/ Adding structures of 4122899 via cif-deposit CGI script.	4122899.cif