Crystallography Open Database

Information card for entry 8104700

Preview

Coordinates	8104700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 B2 F4 N4
Calculated formula	C22 H20 B2 F4 N4
Title of publication	Crystal structure of 2-phenylethynyl-1,3,6,8-tetramethylBOPHY (BOPHY = bis(difluoroboron)-1,2-bis((1H-pyrrol-2-yl)methylene)hydrazine), C22H20B2F4N4
Authors of publication	Liu, Yingfan; Sun, Saisai; Ji, Guangqian; Li, Xiaochuan; Son, Young-A
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	749 - 752
a	9.2506 ± 0.0002 Å
b	36.1677 ± 0.0013 Å
c	12.9475 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4331.9 ± 0.2 Å³
Cell temperature	294.43 ± 0.1 K
Ambient diffraction temperature	294.43 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0805
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1949
Weighted residual factors for all reflections included in the refinement	0.1992
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
273561 (current)	2022-03-09	cif/ Adding structures of 8104700 via cif-deposit CGI script.	8104700.cif