Crystallography Open Database

Information card for entry 4119577

4119576 << 4119577 >> 4119578

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Structure parameters

Common name	4
Formula	C20 H32 B2 O4 Se
Calculated formula	C20 H32 B2 O4 Se
SMILES	[se]1c(c2CCCCc2c1B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
Title of publication	The Marriage of Metallacycle Transfer Chemistry with Suzuki-Miyaura Cross-Coupling To Give Main Group Element-Containing Conjugated Polymers
Authors of publication	Gang He; Le Kang; William Torres Delgado; Olena Shynkaruk; Michael J. Ferguson; Robert McDonald; Eric Rivard
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5360 - 5363
a	12.6318 ± 0.0007 Å
b	12.3449 ± 0.0007 Å
c	27.8492 ± 0.0016 Å
α	90°
β	92.9904 ± 0.0007°
γ	90°
Cell volume	4336.8 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0312
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119577.cif
178966	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119577.cif
103737	2014-03-06	cif/ Adding structures of 4119577 via cif-deposit CGI script.	4119577.cif