Crystallography Open Database

Information card for entry 4135378

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Structure parameters

Formula	C18 H21 B F N
Calculated formula	C18 H21 B F N
SMILES	Fc1ccc(CC2=C[BH2][N](C2)(Cc2ccccc2)C)cc1
Title of publication	Insertion of Alkylidene Carbenes into B-H Bonds.
Authors of publication	Yang, Ji-Min; Guo, Feng-Kai; Zhao, Yu-Tao; Zhang, Qiao; Huang, Ming-Yao; Li, Mao-Lin; Zhu, Shou-Fei; Zhou, Qi-Lin
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	11.84648 ± 0.00007 Å
b	6.18222 ± 0.00005 Å
c	21.5257 ± 0.00012 Å
α	90°
β	90.2727 ± 0.0005°
γ	90°
Cell volume	1576.47 ± 0.018 Å³
Cell temperature	294.15 K
Ambient diffraction temperature	294.15 K
Number of distinct elements	5
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	0.0434
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4135378.cif
259263	2020-11-27	cif/ Adding structures of 4135378 via cif-deposit CGI script.	4135378.cif