Crystallography Open Database

Information card for entry 4121698

Preview

Coordinates	4121698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H52 N4 O8
Calculated formula	C60 H52 N4 O8
Title of publication	Dearomative indole (3 + 2) cycloaddition reactions.
Authors of publication	Li, Hui; Hughes, Russell P.; Wu, Jimmy
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	17
Pages of publication	6288 - 6296
a	8.2456 ± 0.0001 Å
b	12.3627 ± 0.0002 Å
c	12.7774 ± 0.0002 Å
α	83.0987 ± 0.0006°
β	73.8045 ± 0.0007°
γ	72.8974 ± 0.0008°
Cell volume	1194.47 ± 0.03 Å³
Cell temperature	446 ± 2 K
Ambient diffraction temperature	446.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.178
Goodness-of-fit parameter for all reflections included in the refinement	1.48
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179018 (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 4/12/16.	4121698.cif
112746	2014-05-04	cif/ Updating files of 4121698, 4121699, 4121700 Original log message: Adding full bibliography for 4121698--4121700.cif.	4121698.cif
109964	2014-04-18	cif/ Adding structures of 4121698 via cif-deposit CGI script.	4121698.cif