Crystallography Open Database

Information card for entry 4003640

Preview

Coordinates	4003640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H12 B10 O2 S
Calculated formula	C3 H12 B10 O2 S
SMILES	S[C]1234[BH]567[C]89%10(C(=O)O)[BH]%1126[BH]264[BH]4%123[BH]315[BH]154[BH]42%12[BH]95([BH]7831)[BH]%10%1164
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	7.8784 ± 0.0005 Å
b	13.2904 ± 0.001 Å
c	11.1831 ± 0.0009 Å
α	90°
β	93.449 ± 0.006°
γ	90°
Cell volume	1168.83 ± 0.15 Å³
Cell temperature	120.01 ± 0.1 K
Ambient diffraction temperature	120.01 K
Number of distinct elements	5
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	0.0473
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0966
Goodness-of-fit parameter for significantly intense reflections	1.29
Goodness-of-fit parameter for all reflections included in the refinement	1.22
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
254602 (current)	2020-07-28	cif/ Adding structures of 4003640 via cif-deposit CGI script.	4003640.cif