Crystallography Open Database

Information card for entry 4325175

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Structure parameters

Formula	C40 H28 B2 N2 O2 S2
Calculated formula	C40 H28 B2 N2 O2 S2
SMILES	[B]1(c2ccccc2)(c2ccccc2)[n]2c3sc4[n]([B](c5ccccc5)(c5ccccc5)Oc5ccccc45)c3sc2c2c(O1)cccc2
Title of publication	Boron-Bridged π-Conjugated Ladders as Efficient Electron-Transporting Emitters
Authors of publication	Di Li; Yang Yuan; Hai Bi; Dandan Yao; Xingjia Zhao; Wenjing Tian; Yue Wang; Hongyu Zhang
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	4825 - 4831
a	8.5306 ± 0.0017 Å
b	13.623 ± 0.003 Å
c	14.265 ± 0.003 Å
α	90°
β	92.84 ± 0.03°
γ	90°
Cell volume	1655.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1006
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1632
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4325175.cif
179354	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/51.	4325175.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4325175.cif
43628	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4325175 via cif-deposit CGI script.	4325175.cif