Crystallography Open Database

Information card for entry 1546774

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Structure parameters

Common name	2-[4-(Dimethylamino)phenyl]-3,3-difluoro-3<i>H</i>-naphtho[1,2-<i>e</i>][1,3,2]oxazaborinin-2-ium-3-uide
Formula	C19 H17 B F2 N2 O
Calculated formula	C19 H17 B F2 N2 O
SMILES	O1[B](F)(F)[N](=Cc2c1ccc1ccccc21)c1ccc(N(C)C)cc1
Title of publication	2-[4-(Dimethylamino)phenyl]-3,3-difluoro-3<i>H</i>-naphtho[1,2-<i>e</i>][1,3,2]oxazaborinin-2-ium-3-uide
Authors of publication	Dziuk, Błażej; Ośmiałowski, Borys; Skotnicka, Agnieszka; Ejsmont, Krzysztof; Zarychta, Bartosz
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	8
Pages of publication	x171141
a	9.6529 ± 0.0004 Å
b	17.7072 ± 0.0005 Å
c	10.4833 ± 0.0004 Å
α	90°
β	114.106 ± 0.004°
γ	90°
Cell volume	1635.6 ± 0.12 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
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	0.043
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199675 (current)	2017-08-09	cif/ hkl/ Adding structures of 1546774 via cif-deposit CGI script.	1546774.cif 1546774.hkl