Crystallography Open Database

Information card for entry 7037302

Preview

Coordinates	7037302.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(naphtylpyridine)borondifluoride
Formula	C15 H10 B F2 N
Calculated formula	C15 H10 B F2 N
SMILES	[B]1(F)(F)[n]2ccccc2c2cccc3cccc1c23
Title of publication	Regioselectivity in C-H activation: reagent control in cyclometallation of 2-(1-naphthyl)-pyridine.
Authors of publication	Kondrashov, Mikhail; Provost, David; Wendt, Ola F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	45
Journal issue	2
Pages of publication	525 - 531
a	7.9355 ± 0.0005 Å
b	19.5025 ± 0.0011 Å
c	8.0301 ± 0.0005 Å
α	90°
β	111.383 ± 0.007°
γ	90°
Cell volume	1157.21 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0589
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1314
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
175989 (current)	2016-02-05	cif/ Updating files of 7037301, 7037302 Original log message: Adding full bibliography for 7037301--7037302.cif.	7037302.cif
170410	2015-11-19	cif/ Adding structures of 7037301, 7037302 via cif-deposit CGI script.	7037302.cif