Crystallography Open Database

Information card for entry 4131872

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Structure parameters

Formula	C42 H36 B F10 N O
Calculated formula	C42 H36 B F10 N O
SMILES	O(C(=C)C#Cc1ccccc1)[B](/C=C(C/C=C/c1ccccc1)\[NH+]1C(CCCC1(C)C)(C)C)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
Title of publication	Formation of Reactive π-Conjugated Frustrated N/B Pairs by Borane-Induced Propargyl Amine Rearrangement.
Authors of publication	Wang, Tongdao; Daniliuc, Constantin G.; Mück-Lichtenfeld, Christian; Kehr, Gerald; Erker, Gerhard
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	10
Pages of publication	3635 - 3643
a	21.1713 ± 0.0005 Å
b	9.5824 ± 0.0002 Å
c	20.2501 ± 0.0003 Å
α	90°
β	117.812 ± 0.0001°
γ	90°
Cell volume	3633.61 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0914
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4131872.cif
241969	2019-11-25	cif/ Adding structures of 4131867, 4131868, 4131869, 4131870, 4131871, 4131872, 4131873, 4131874, 4131875 via cif-deposit CGI script.	4131872.cif