Crystallography Open Database

Information card for entry 4118647

Preview

Coordinates	4118647.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sc@C82Ad-A
Chemical name	Sc@C82Ad-A
Formula	C94.5 H14 S5 Sc
Calculated formula	C94.5 H14 S5 Sc
Title of publication	Exceptional Chemical Properties of Sc@C2v(9)-C82 Probed with Adamantylidene Carbene
Authors of publication	Makoto Hachiya; Hidefumi Nikawa; Naomi Mizorogi; Takahiro Tsuchiya; Xing Lu; Takeshi Akasaka
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	15550 - 15555
a	11.332 ± 0.003 Å
b	21.875 ± 0.005 Å
c	20.992 ± 0.004 Å
α	90°
β	101.644 ± 0.009°
γ	90°
Cell volume	5097 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1076
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.2109
Weighted residual factors for all reflections included in the refinement	0.2234
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
295947 (current)	2024-11-16	Replaced the '\/Y' character sequence with the backslash character ('\') in multiple data values.	4118647.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4118647.cif
76196	2013-03-17	cif/ Adding structures of 4118647 via cif-deposit CGI script.	4118647.cif