Crystallography Open Database

Information card for entry 1551581

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Structure parameters

Formula	C21 H22 B N O
Calculated formula	C21 H22 B N O
SMILES	[O](=CN(C)C)[B](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Crystal Structure of a Tetracoordinate Organoboron Coordination Compound, Dimethylformamide-triphenylborane Complex
Authors of publication	SAKIYAMA, Hiroshi; ICHI, Misaki; MITSUHASHI, Ryoji; MIKURIYA, Masahiro
Journal of publication	X-ray Structure Analysis Online
Year of publication	2017
Journal volume	33
Journal issue	0
Pages of publication	29
a	16.6818 ± 0.0012 Å
b	11.5428 ± 0.0008 Å
c	9.2234 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1776 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0526
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551581.cif
216191	2019-06-20	cif/ Adding structures of 1551581 via cif-deposit CGI script.	1551581.cif