Crystallography Open Database

Information card for entry 1554129

Preview

Coordinates	1554129.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(4-Pyridyl)bis(pyridinium-4-yl)methane bis(tetrafluoroborate)
Formula	C21 H18 B2 F8 N4
Calculated formula	C21 H18 B2 F8 N4
Title of publication	Dynamics of Water Molecules in a 3-Fold Interpenetrated Hydrogen-Bonded Organic Framework Based on Tetrakis(4-pyridyl)methane
Authors of publication	Inokuchi, Daisuke; Hirao, Yasukazu; Takahashi, Kazuyuki; Matsumoto, Kouzou; Mori, Hatsumi; Kubo, Takashi
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2019
Journal volume	123
Journal issue	11
Pages of publication	6599
a	10.6135 ± 0.0002 Å
b	10.6135 ± 0.0002 Å
c	38.198 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	3726.4 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	178
Hermann-Mauguin space group symbol	P 61 2 2
Hall space group symbol	P 61 2 (0 0 5)
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
236600 (current)	2019-11-24	cif/ Adding structures of 1554127, 1554128, 1554129, 1554130, 1554131, 1554132 via cif-deposit CGI script.	1554129.cif