Crystallography Open Database

Information card for entry 4126228

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Structure parameters

Formula	C28 H49 B O Si
Calculated formula	C28 H49 B O Si
SMILES	[Si]1(O[C@H]([C@@H]([C@@H](B(CC)CC)[C@@H](C1)CC)c1ccccc1)/C=C/C)(C(C)(C)C)C(C)(C)C
Title of publication	Uncatalyzed Carboboration of Seven-Membered-Ring trans-Alkenes: Formation of Air-Stable Trialkylboranes.
Authors of publication	Sanzone, Jillian R.; Hu, Chunhua T.; Woerpel, K. A.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	25
Pages of publication	8404 - 8407
a	9.1353 ± 0.0011 Å
b	14.1491 ± 0.0017 Å
c	11.2404 ± 0.0013 Å
α	90°
β	108.677 ± 0.002°
γ	90°
Cell volume	1376.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4126228.cif
200668	2017-09-12	cif/ Updating files of 4126227, 4126228 Original log message: Adding full bibliography for 4126227--4126228.cif.	4126228.cif
197891	2017-06-17	cif/ Adding structures of 4126228 via cif-deposit CGI script.	4126228.cif