Crystallography Open Database

Information card for entry 1513240

Preview

Structure parameters

Formula	C58 H48 B2 S2
Calculated formula	C58 H48 B2 S2
SMILES	CC1(C)c2cc(cc3c2B2c4c1cccc4Cc1c2c(C3(C)C)ccc1)c1ccc(s1)c1ccc(s1)c1cc2c3c(c1)C(C)(C)c1c4B3c3c(C2(C)C)cccc3Cc4ccc1
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	15.74 ± 0.07 Å
b	8.443 ± 0.017 Å
c	16.49 ± 0.04 Å
α	90°
β	101.67 ± 0.08°
γ	90°
Cell volume	2146 ± 12 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.0708
Weighted residual factors for significantly intense reflections	0.1789
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513240.cif
176729	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.	1513240.cif
92125	2014-01-12	cif/ Adding structures of 1513240 via cif-deposit CGI script.	1513240.cif