Crystallography Open Database

Information card for entry 1513239

Preview

Coordinates	1513239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H46 B2 S
Calculated formula	C54 H46 B2 S
SMILES	c12c3cccc1C(c1c4c(cc(c1)c1sc(c5cc6c7c(c5)C(c5c8c(ccc5)Cc5c(c(ccc5)C6(C)C)B78)(C)C)cc1)C(c1c(c(ccc1)C3)B24)(C)C)(C)C
Title of publication	π-Extended Planarized Triphenylboranes with Thiophene Spacers.
Authors of publication	Shuto, Ayumi; Kushida, Tomokatsu; Fukushima, Tatsuya; Kaji, Hironori; Yamaguchi, Shigehiro
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	24
Pages of publication	6234 - 6237
a	14.544 ± 0.011 Å
b	26.44 ± 0.019 Å
c	25.33 ± 0.03 Å
α	90°
β	93.68 ± 0.02°
γ	90°
Cell volume	9720 ± 15 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.088
Weighted residual factors for significantly intense reflections	0.2447
Weighted residual factors for all reflections included in the refinement	0.2571
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513239.cif
92122	2014-01-12	cif/ Adding structures of 1513239 via cif-deposit CGI script.	1513239.cif