Crystallography Open Database

Information card for entry 4003641

Preview

Coordinates	4003641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H24 B20 O4 S2
Calculated formula	C6 H24 B20 O4 S2
Title of publication	Influence of Terminal Carboxyl Groups on the Structure and Reactivity of Functionalized m-Carboranethiolate Self-Assembled Monolayers
Authors of publication	Goronzy, Dominic P.; Staněk, Jan; Avery, Erin; Guo, Han; Bastl, Zdeněk; Dušek, Michal; Gallup, Nathan M.; Gün, Saliha; Kučeráková, Monika; Levandowski, Brian J.; Macháček, Jan; Šícha, Václav; Thomas, John C.; Yavuz, Adem; Houk, K. N.; Danışman, Mehmet Fatih; Mete, Ersen; Alexandrova, Anastassia N.; Baše, Tomáš; Weiss, Paul S.
Journal of publication	Chemistry of Materials
Year of publication	2020
a	32.2102 ± 0.0004 Å
b	6.9016 ± 0.0001 Å
c	23.2398 ± 0.0005 Å
α	90°
β	119.708 ± 0.0016°
γ	90°
Cell volume	4487.21 ± 0.15 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
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	0.0404
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for significantly intense reflections	2.34
Goodness-of-fit parameter for all reflections included in the refinement	2.29
Diffraction radiation probe	x-ray
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
254603 (current)	2020-07-28	cif/ Adding structures of 4003641 via cif-deposit CGI script.	4003641.cif