Crystallography Open Database

Information card for entry 7048519

Preview

Coordinates	7048519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H32 B11 N S
Calculated formula	C21 H32 B11 N S
Title of publication	2-Phenylpyridine- and 2-(benzo[b]thiophen-2-yl)pyridine-based o-carboranyl compounds: impact of the structural formation of aromatic rings on photophysical properties.
Authors of publication	Jin, Hyomin; Bae, Hye Jin; Kim, Seonah; Lee, Ji Hye; Hwang, Hyonseok; Park, Myung Hwan; Lee, Kang Mun
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	4
Pages of publication	1467 - 1476
a	7.1573 ± 0.001 Å
b	10.8234 ± 0.0016 Å
c	34.496 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2672.3 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1376
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1756
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
224079 (current)	2019-11-07	cif/ Updating files of 7048519 Original log message: Adding full bibliography for 7048519.cif.	7048519.cif
212956	2019-01-11	cif/ Adding structures of 7048519 via cif-deposit CGI script.	7048519.cif