Crystallography Open Database

Information card for entry 7127363

Preview

Coordinates	7127363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C91 H10 Br O4 S4 Y
Calculated formula	C91 H10 Br O4 S4 Y
Title of publication	Metal-encapsulation induces a highly regioselective Bingel-Hirsch reaction of the labile Y@<i>C</i><sub>s</sub>(6)-C<sub>82</sub>.
Authors of publication	Shen, Wangqiang; Yang, Le; Li, Bo; Jin, Peng; Yu, Bing; Cong, Hailin; Akasaka, Takeshi; Lu, Xing
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	92
Pages of publication	14357 - 14360
a	11.2309 ± 0.0006 Å
b	22.0675 ± 0.0012 Å
c	20.7788 ± 0.0011 Å
α	90°
β	98.817 ± 0.002°
γ	90°
Cell volume	5088.9 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1054
Residual factor for significantly intense reflections	0.0851
Weighted residual factors for significantly intense reflections	0.2103
Weighted residual factors for all reflections included in the refinement	0.2265
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260680 (current)	2021-01-07	cif/ Updating files of 7127363 Original log message: Adding full bibliography for 7127363.cif.	7127363.cif
257186	2020-10-06	cif/ Adding structures of 7127363 via cif-deposit CGI script.	7127363.cif