Crystallography Open Database

Information card for entry 4131203

Preview

Coordinates	4131203.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C84Ad
Formula	C106 H22 Cl4
Calculated formula	C106 H22 Cl4
Title of publication	D<sub>2d</sub>(23)-C<sub>84</sub> versus Sc<sub>2</sub>C<sub>2</sub>@D<sub>2d</sub>(23)-C<sub>84</sub>: Impact of Endohedral Sc<sub>2</sub>C<sub>2</sub> Doping on Chemical Reactivity in the Photolysis of Diazirine.
Authors of publication	Yamada, Michio; Tanabe, Yukiko; Dang, Jing-Shuang; Sato, Satoru; Mizorogi, Naomi; Hachiya, Makoto; Suzuki, Mitsuaki; Abe, Tsuneyuki; Kurihara, Hiroki; Maeda, Yutaka; Zhao, Xiang; Lian, Yongfu; Nagase, Shigeru; Akasaka, Takeshi
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	50
Pages of publication	16523 - 16532
a	44.997 ± 0.018 Å
b	11.379 ± 0.004 Å
c	22.258 ± 0.009 Å
α	90°
β	95.284 ± 0.006°
γ	90°
Cell volume	11348 ± 8 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1177
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	0.766
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
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.	4131203.cif
241467	2019-11-25	cif/ Adding structures of 4131203 via cif-deposit CGI script.	4131203.cif