Crystallography Open Database

Information card for entry 7705216

Preview

Coordinates	7705216.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 B10 F10
Calculated formula	C14 H10 B10 F10
SMILES	Fc1c([C]2345[C]678(c9c(F)c(F)c(F)c(F)c9F)[BH]9%102[BH]2%117[BH]7%12%10[BH]%1059[BH]594[BH]436[BH]382[BH]294[BH]7%105[BH]%11%1232)c(F)c(F)c(F)c1F
Title of publication	Bis(pentafluorophenyl)-o-carborane and its arylthio derivatives: synthesis, electrochemistry and optical properties.
Authors of publication	Shida, Naoki; Owaki, Satoshi; Eguchi, Hiroshi; Nishikawa, Takanobu; Tomita, Ikuyoshi; Inagi, Shinsuke
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2020
Journal volume	49
Journal issue	37
Pages of publication	12985 - 12989
a	9.7685 ± 0.0013 Å
b	10.294 ± 0.0014 Å
c	11.1361 ± 0.0015 Å
α	116.86 ± 0.003°
β	94.106 ± 0.004°
γ	90.486 ± 0.004°
Cell volume	995.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1412
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.2085
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257518 (current)	2020-10-06	cif/ Updating files of 7705216, 7705217 Original log message: Adding full bibliography for 7705216--7705217.cif.	7705216.cif
255466	2020-08-20	cif/ Adding structures of 7705216 via cif-deposit CGI script.	7705216.cif