Crystallography Open Database

Information card for entry 4087874

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Structure parameters

Formula	C10 H16 B N
Calculated formula	C10 H16 B N
SMILES	B(N(C(C)C)C(C)C)(C#C)C#C
Title of publication	Trisubstituted Boroles by 1,1-Carboboration
Authors of publication	Ge, Fang; Kehr, Gerald; Daniliuc, Constantin G.; Mück-Lichtenfeld, Christian; Erker, Gerhard
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4205
a	7.7036 ± 0.0002 Å
b	25.5674 ± 0.0006 Å
c	11.3476 ± 0.0004 Å
α	90°
β	103.421 ± 0.001°
γ	90°
Cell volume	2174 ± 0.11 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0767
Residual factor for significantly intense reflections	0.0592
Weighted residual factors for significantly intense reflections	0.138
Weighted residual factors for all reflections included in the refinement	0.1496
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
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.	4087874.cif
237072	2019-11-24	cif/ Adding structures of 4087874, 4087875, 4087876, 4087877, 4087878 via cif-deposit CGI script.	4087874.cif