Crystallography Open Database

Information card for entry 7227245

Preview

Coordinates	7227245.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	dabco ditetrafluoroborate monohydrate
Formula	C6 H16 B2 F8 N2 O
Calculated formula	C6 H16 B2 F8 N2 O
Title of publication	Comment on “1,4-Diazabicyclo[2.2.2]octane-based disalts showing non-centrosymmetric structures and phase transition behaviors” by X.-B. Han, P. Hu, C. Shi and W. Zhang, CrystEngComm, 2016, 18, 1563
Authors of publication	Szafrański, Marek
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	179
a	13.1253 ± 0.0002 Å
b	7.86257 ± 0.00013 Å
c	11.71964 ± 0.00016 Å
α	90°
β	90°
γ	90°
Cell volume	1209.45 ± 0.03 Å³
Cell temperature	250 ± 0.1 K
Ambient diffraction temperature	250 ± 0.1 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1135
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
191580 (current)	2017-02-04	cif/ Updating files of 7227245, 7227246, 7227247, 7227248, 7227249, 7227250 Original log message: Adding full bibliography for 7227245--7227250.cif.	7227245.cif
189014	2016-12-09	cif/ Adding structures of 7227245, 7227246, 7227247, 7227248, 7227249, 7227250 via cif-deposit CGI script.	7227245.cif