Crystallography Open Database

Information card for entry 7224825

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Structure parameters

Formula	C14 H18 B N O2
Calculated formula	C14 H18 B N O2
SMILES	B1(n2ccc3c2cccc3)OC(C(O1)(C)C)(C)C
Title of publication	Alkali Metal Catalyzed Dehydro-coupling of Boranes and Amines Leading to the Formation of B-N Bond
Authors of publication	Panda, Tarun Kanti Kanti; Harinath, A.; Anga, Srinivas
Journal of publication	RSC Adv.
Year of publication	2016
a	9.9037 ± 0.0016 Å
b	10.603 ± 0.002 Å
c	13.511 ± 0.003 Å
α	71.175 ± 0.019°
β	88.013 ± 0.015°
γ	88.035 ± 0.015°
Cell volume	1341.7 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1598
Residual factor for significantly intense reflections	0.1084
Weighted residual factors for significantly intense reflections	0.331
Weighted residual factors for all reflections included in the refinement	0.3779
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224825.cif
181848	2016-04-06	cif/ Adding structures of 7224825 via cif-deposit CGI script.	7224825.cif