Crystallography Open Database

Information card for entry 4081745

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Structure parameters

Formula	C34 H30 B2 S2
Calculated formula	C34 H30 B2 S2
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	7.56 ± 0.002 Å
b	12.147 ± 0.003 Å
c	16.785 ± 0.004 Å
α	98.151 ± 0.003°
β	91.567 ± 0.003°
γ	108.005 ± 0.003°
Cell volume	1446.9 ± 0.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1266
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	synchrotron
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.	4081745.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.	4081745.cif
91749	2013-12-13	cif/ Adding structures of 4081743, 4081744, 4081745 via cif-deposit CGI script.	4081745.cif