Crystallography Open Database

Information card for entry 4081744

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Structure parameters

Formula	C27 H25 B S2 Si
Calculated formula	C27 H25 B S2 Si
SMILES	s1c2ccccc2c2B(c3c(sc4c3cccc4)[Si](c12)(C)C)c1c(cc(cc1C)C)C
Title of publication	Benzo[b]thiophene-Fused Boron and Silicon Ladder Acenes
Authors of publication	Mercier, Lauren G.; Piers, Warren E.; Harrington, Ross W.; Clegg, William
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	22
Pages of publication	6820
a	42.0009 ± 0.0019 Å
b	7.0015 ± 0.0005 Å
c	16.6326 ± 0.0007 Å
α	90°
β	100.706 ± 0.004°
γ	90°
Cell volume	4806 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0597
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1499
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4081744.cif
178706	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/17.	4081744.cif
91749	2013-12-13	cif/ Adding structures of 4081743, 4081744, 4081745 via cif-deposit CGI script.	4081744.cif